2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide

C118H107Cl6F4N29O9S — CID 158294347

IUPAC2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.CS(=O)(=O)C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncn3)c2)CC1.O=C(CCl)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.[C-]#[N+]C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)c2)CC1
InChIInChI=1S/C29H28ClFN6O2.C27H25ClN6O4S.C23H24ClFN6O.C21H16ClFN6O.C18H14Cl2FN5O/c1-37(2)13-5-10-29(38)36-23-9-4-8-22(15-23)34-27-17-28(33-19-32-27)35-24-11-12-26(25(30)16-24)39-18-20-6-3-7-21(31)14-20;1-39(36,37)27(10-11-27)26(35)34-19-7-4-6-18(13-19)32-24-15-25(31-17-30-24)33-20-8-9-23(22(28)14-20)38-16-21-5-2-3-12-29-21;1-30(2)11-5-8-23(32)31(3)18-7-4-6-16(12-18)28-21-14-22(27-15-26-21)29-17-9-10-20(25)19(24)13-17;1-24-21(7-8-21)20(30)29-14-4-2-3-13(9-14)27-18-11-19(26-12-25-18)28-15-5-6-17(23)16(22)10-15;19-9-18(27)26-12-3-1-2-11(6-12)24-16-8-17(23-10-22-16)25-13-4-5-15(21)14(20)7-13/h3-12,14-17,19H,13,18H2,1-2H3,(H,36,38)(H2,32,33,34,35);2-9,12-15,17H,10-11,16H2,1H3,(H,34,35)(H2,30,31,32,33);4-10,12-15H,11H2,1-3H3,(H2,26,27,28,29);2-6,9-12H,7-8H2,(H,29,30)(H2,25,26,27,28);1-8,10H,9H2,(H,26,27)(H2,22,23,24,25)/b10-5+;;8-5+;;
InChIKeyGLSNDFZIRWVPJH-CWZHDSKKSA-N
MW2396.12 g/mol
LogP26.42
Rot. Bonds41

About 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide

2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 158294347) has the molecular formula C118H107Cl6F4N29O9S and a molecular weight of 2396.12 g/mol. Its IUPAC name is 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
PubChem CID158294347
Molecular FormulaC118H107Cl6F4N29O9S
Molecular Weight2396.12 g/mol
Exact Mass2391.66
IUPAC Name2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.CS(=O)(=O)C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncn3)c2)CC1.O=C(CCl)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.[C-]#[N+]C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)c2)CC1
InChIInChI=1S/C29H28ClFN6O2.C27H25ClN6O4S.C23H24ClFN6O.C21H16ClFN6O.C18H14Cl2FN5O/c1-37(2)13-5-10-29(38)36-23-9-4-8-22(15-23)34-27-17-28(33-19-32-27)35-24-11-12-26(25(30)16-24)39-18-20-6-3-7-21(31)14-20;1-39(36,37)27(10-11-27)26(35)34-19-7-4-6-18(13-19)32-24-15-25(31-17-30-24)33-20-8-9-23(22(28)14-20)38-16-21-5-2-3-12-29-21;1-30(2)11-5-8-23(32)31(3)18-7-4-6-16(12-18)28-21-14-22(27-15-26-21)29-17-9-10-20(25)19(24)13-17;1-24-21(7-8-21)20(30)29-14-4-2-3-13(9-14)27-18-11-19(26-12-25-18)28-15-5-6-17(23)16(22)10-15;19-9-18(27)26-12-3-1-2-11(6-12)24-16-8-17(23-10-22-16)25-13-4-5-15(21)14(20)7-13/h3-12,14-17,19H,13,18H2,1-2H3,(H,36,38)(H2,32,33,34,35);2-9,12-15,17H,10-11,16H2,1H3,(H,34,35)(H2,30,31,32,33);4-10,12-15H,11H2,1-3H3,(H2,26,27,28,29);2-6,9-12H,7-8H2,(H,29,30)(H2,25,26,27,28);1-8,10H,9H2,(H,26,27)(H2,22,23,24,25)/b10-5+;;8-5+;;
InChIKeyGLSNDFZIRWVPJH-CWZHDSKKSA-N
XLogP26.42
TPSA462.24 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds41
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002396.12
LogP ≤ 526.42
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide (CID 158294347) is 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide is CN(C)C/C=C/C(=O)N(C)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.CS(=O)(=O)C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncn3)c2)CC1.O=C(CCl)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.[C-]#[N+]C1(C(=O)Nc2cccc(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)c2)CC1.
What is the InChIKey of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is GLSNDFZIRWVPJH-CWZHDSKKSA-N. The full InChI is InChI=1S/C29H28ClFN6O2.C27H25ClN6O4S.C23H24ClFN6O.C21H16ClFN6O.C18H14Cl2FN5O/c1-37(2)13-5-10-29(38)36-23-9-4-8-22(15-23)34-27-17-28(33-19-32-27)35-24-11-12-26(25(30)16-24)39-18-20-6-3-7-21(31)14-20;1-39(36,37)27(10-11-27)26(35)34-19-7-4-6-18(13-19)32-24-15-25(31-17-30-24)33-20-8-9-23(22(28)14-20)38-16-21-5-2-3-12-29-21;1-30(2)11-5-8-23(32)31(3)18-7-4-6-16(12-18)28-21-14-22(27-15-26-21)29-17-9-10-20(25)19(24)13-17;1-24-21(7-8-21)20(30)29-14-4-2-3-13(9-14)27-18-11-19(26-12-25-18)28-15-5-6-17(23)16(22)10-15;19-9-18(27)26-12-3-1-2-11(6-12)24-16-8-17(23-10-22-16)25-13-4-5-15(21)14(20)7-13/h3-12,14-17,19H,13,18H2,1-2H3,(H,36,38)(H2,32,33,34,35);2-9,12-15,17H,10-11,16H2,1H3,(H,34,35)(H2,30,31,32,33);4-10,12-15H,11H2,1-3H3,(H2,26,27,28,29);2-6,9-12H,7-8H2,(H,29,30)(H2,25,26,27,28);1-8,10H,9H2,(H,26,27)(H2,22,23,24,25)/b10-5+;;8-5+;;.
What are the key properties of 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide?
2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 2396.12 g/mol, XLogP of 26.42, 41 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-isocyanocyclopropane-1-carboxamide;(E)-N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158294347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).