(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid

C118H110Cl5F5N30O13 — CID 157343713

IUPAC(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCOCC1.Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21.Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C25H25ClFN7O2.C24H23ClFN7O2.C24H22ClFN6O3.C23H21ClFN5O3.C22H19ClFN5O3/c1-13-19(30-14(2)20(13)25(36)34-8-6-33(3)7-9-34)11-16-21-22(28-12-29-23(21)32-24(16)35)31-15-4-5-18(27)17(26)10-15;1-13-9-19(24(35)33-7-5-32(2)6-8-33)30-18(13)11-15-20-21(27-12-28-22(20)31-23(15)34)29-14-3-4-17(26)16(25)10-14;1-12-18(29-13(2)19(12)24(34)32-5-7-35-8-6-32)10-15-20-21(27-11-28-22(20)31-23(15)33)30-14-3-4-17(26)16(25)9-14;1-11-14(5-7-19(31)32)12(2)28-18(11)9-15-20-21(26-10-27-22(20)30(3)23(15)33)29-13-4-6-17(25)16(24)8-13;1-11-7-12(4-6-18(30)31)27-17(11)9-14-19-20(25-10-26-21(19)29(2)22(14)32)28-13-3-5-16(24)15(23)8-13/h4-5,10-12,30H,6-9H2,1-3H3,(H2,28,29,31,32,35);3-4,9-12,30H,5-8H2,1-2H3,(H2,27,28,29,31,34);3-4,9-11,29H,5-8H2,1-2H3,(H2,27,28,30,31,33);4,6,8-10,28H,5,7H2,1-3H3,(H,31,32)(H,26,27,29);3,5,7-10,27H,4,6H2,1-2H3,(H,30,31)(H,25,26,28)/b16-11-;15-11-;15-10-;15-9-;14-9-
InChIKeyBGRXQOQPLUGEQH-NHESQBOFSA-N
MW2428.63 g/mol
LogP19.97
Rot. Bonds24

About (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid (PubChem CID 157343713) has the molecular formula C118H110Cl5F5N30O13 and a molecular weight of 2428.63 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
PubChem CID157343713
Molecular FormulaC118H110Cl5F5N30O13
Molecular Weight2428.63 g/mol
Exact Mass2424.72
IUPAC Name(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCOCC1.Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21.Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C25H25ClFN7O2.C24H23ClFN7O2.C24H22ClFN6O3.C23H21ClFN5O3.C22H19ClFN5O3/c1-13-19(30-14(2)20(13)25(36)34-8-6-33(3)7-9-34)11-16-21-22(28-12-29-23(21)32-24(16)35)31-15-4-5-18(27)17(26)10-15;1-13-9-19(24(35)33-7-5-32(2)6-8-33)30-18(13)11-15-20-21(27-12-28-22(20)31-23(15)34)29-14-3-4-17(26)16(25)10-14;1-12-18(29-13(2)19(12)24(34)32-5-7-35-8-6-32)10-15-20-21(27-11-28-22(20)31-23(15)33)30-14-3-4-17(26)16(25)9-14;1-11-14(5-7-19(31)32)12(2)28-18(11)9-15-20-21(26-10-27-22(20)30(3)23(15)33)29-13-4-6-17(25)16(24)8-13;1-11-7-12(4-6-18(30)31)27-17(11)9-14-19-20(25-10-26-21(19)29(2)22(14)32)28-13-3-5-16(24)15(23)8-13/h4-5,10-12,30H,6-9H2,1-3H3,(H2,28,29,31,32,35);3-4,9-12,30H,5-8H2,1-2H3,(H2,27,28,29,31,34);3-4,9-11,29H,5-8H2,1-2H3,(H2,27,28,30,31,33);4,6,8-10,28H,5,7H2,1-3H3,(H,31,32)(H,26,27,29);3,5,7-10,27H,4,6H2,1-2H3,(H,30,31)(H,25,26,28)/b16-11-;15-11-;15-10-;15-9-;14-9-
InChIKeyBGRXQOQPLUGEQH-NHESQBOFSA-N
XLogP19.97
TPSA547.16 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms171
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.63
LogP ≤ 519.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid (CID 157343713) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCOCC1.Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21.Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is BGRXQOQPLUGEQH-NHESQBOFSA-N. The full InChI is InChI=1S/C25H25ClFN7O2.C24H23ClFN7O2.C24H22ClFN6O3.C23H21ClFN5O3.C22H19ClFN5O3/c1-13-19(30-14(2)20(13)25(36)34-8-6-33(3)7-9-34)11-16-21-22(28-12-29-23(21)32-24(16)35)31-15-4-5-18(27)17(26)10-15;1-13-9-19(24(35)33-7-5-32(2)6-8-33)30-18(13)11-15-20-21(27-12-28-22(20)31-23(15)34)29-14-3-4-17(26)16(25)10-14;1-12-18(29-13(2)19(12)24(34)32-5-7-35-8-6-32)10-15-20-21(27-11-28-22(20)31-23(15)33)30-14-3-4-17(26)16(25)9-14;1-11-14(5-7-19(31)32)12(2)28-18(11)9-15-20-21(26-10-27-22(20)30(3)23(15)33)29-13-4-6-17(25)16(24)8-13;1-11-7-12(4-6-18(30)31)27-17(11)9-14-19-20(25-10-26-21(19)29(2)22(14)32)28-13-3-5-16(24)15(23)8-13/h4-5,10-12,30H,6-9H2,1-3H3,(H2,28,29,31,32,35);3-4,9-12,30H,5-8H2,1-2H3,(H2,27,28,29,31,34);3-4,9-11,29H,5-8H2,1-2H3,(H2,27,28,30,31,33);4,6,8-10,28H,5,7H2,1-3H3,(H,31,32)(H,26,27,29);3,5,7-10,27H,4,6H2,1-2H3,(H,30,31)(H,25,26,28)/b16-11-;15-11-;15-10-;15-9-;14-9-.
What are the key properties of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 2428.63 g/mol, XLogP of 19.97, 24 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 157343713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).