(2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C101H109ClN28O5 — CID 162025223

IUPAC(2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@@H]1C)c1ccc(Cl)cc1.CCC(NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@@H]1C)c1ccccc1.COc1cccc(C(C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccncc5)cc34)C[C@@H]2C)c1.Cc1ccc(NC(=O)N2CCN(c3ncnc4c3C=C(c3ccncc3)C4)C[C@H]2C)cn1
InChIInChI=1S/C26H29N7O2.C26H29N7O.C25H26ClN7O.C24H25N7O/c1-17-15-32(11-12-33(17)26(34)30-18(2)20-5-4-6-21(13-20)35-3)25-22-14-23(19-7-9-27-10-8-19)31-24(22)28-16-29-25;1-3-22(19-7-5-4-6-8-19)31-26(34)33-14-13-32(16-18(33)2)25-21-15-23(20-9-11-27-12-10-20)30-24(21)28-17-29-25;1-16-14-32(11-12-33(16)25(34)30-17(2)18-3-5-20(26)6-4-18)24-21-13-22(19-7-9-27-10-8-19)31-23(21)28-15-29-24;1-16-3-4-20(13-26-16)29-24(32)31-10-9-30(14-17(31)2)23-21-11-19(12-22(21)27-15-28-23)18-5-7-25-8-6-18/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,30,34)(H,28,29,31);4-12,15,17-18,22H,3,13-14,16H2,1-2H3,(H,31,34)(H,28,29,30);3-10,13,15-17H,11-12,14H2,1-2H3,(H,30,34)(H,28,29,31);3-8,11,13,15,17H,9-10,12,14H2,1-2H3,(H,29,32)/t17-,18?;18-,22?;16-,17?;17-/m0001/s1
InChIKeyYVGZLFVBGDPDEG-JZOIJJKUSA-N
MW1830.63 g/mol
LogP16.47
Rot. Bonds17

About (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

(2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 162025223) has the molecular formula C101H109ClN28O5 and a molecular weight of 1830.63 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID162025223
Molecular FormulaC101H109ClN28O5
Molecular Weight1830.63 g/mol
Exact Mass1828.88
IUPAC Name(2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@@H]1C)c1ccc(Cl)cc1.CCC(NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@@H]1C)c1ccccc1.COc1cccc(C(C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccncc5)cc34)C[C@@H]2C)c1.Cc1ccc(NC(=O)N2CCN(c3ncnc4c3C=C(c3ccncc3)C4)C[C@H]2C)cn1
InChIInChI=1S/C26H29N7O2.C26H29N7O.C25H26ClN7O.C24H25N7O/c1-17-15-32(11-12-33(17)26(34)30-18(2)20-5-4-6-21(13-20)35-3)25-22-14-23(19-7-9-27-10-8-19)31-24(22)28-16-29-25;1-3-22(19-7-5-4-6-8-19)31-26(34)33-14-13-32(16-18(33)2)25-21-15-23(20-9-11-27-12-10-20)30-24(21)28-17-29-25;1-16-14-32(11-12-33(16)25(34)30-17(2)18-3-5-20(26)6-4-18)24-21-13-22(19-7-9-27-10-8-19)31-23(21)28-15-29-24;1-16-3-4-20(13-26-16)29-24(32)31-10-9-30(14-17(31)2)23-21-11-19(12-22(21)27-15-28-23)18-5-7-25-8-6-18/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,30,34)(H,28,29,31);4-12,15,17-18,22H,3,13-14,16H2,1-2H3,(H,31,34)(H,28,29,30);3-10,13,15-17H,11-12,14H2,1-2H3,(H,30,34)(H,28,29,31);3-8,11,13,15,17H,9-10,12,14H2,1-2H3,(H,29,32)/t17-,18?;18-,22?;16-,17?;17-/m0001/s1
InChIKeyYVGZLFVBGDPDEG-JZOIJJKUSA-N
XLogP16.47
TPSA366.49 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.63
LogP ≤ 516.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide with MolForge

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Related Compounds

9-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 49821598
5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 162658024
(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
CID 162663832
(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 162674796
(2R)-N-[(1S)-1-(4-chloro-3-methoxy-phenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methyl-piperazine-1-carboxamide
CID 90114442
4-[4-[5-(4-chlorophenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413938
4-[4-[5-(4-chlorophenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-(6-methoxy-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413980
4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 90114759
4-{[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]methyl}-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 83275144
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethyl-piperazine-1-carboxamide
CID 73389371
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethyl-piperazine-1-carboxamide
CID 89993926
(2S)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 89993980

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 162025223) is (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is CC(NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@@H]1C)c1ccc(Cl)cc1.CCC(NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@@H]1C)c1ccccc1.COc1cccc(C(C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccncc5)cc34)C[C@@H]2C)c1.Cc1ccc(NC(=O)N2CCN(c3ncnc4c3C=C(c3ccncc3)C4)C[C@H]2C)cn1.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is YVGZLFVBGDPDEG-JZOIJJKUSA-N. The full InChI is InChI=1S/C26H29N7O2.C26H29N7O.C25H26ClN7O.C24H25N7O/c1-17-15-32(11-12-33(17)26(34)30-18(2)20-5-4-6-21(13-20)35-3)25-22-14-23(19-7-9-27-10-8-19)31-24(22)28-16-29-25;1-3-22(19-7-5-4-6-8-19)31-26(34)33-14-13-32(16-18(33)2)25-21-15-23(20-9-11-27-12-10-20)30-24(21)28-17-29-25;1-16-14-32(11-12-33(16)25(34)30-17(2)18-3-5-20(26)6-4-18)24-21-13-22(19-7-9-27-10-8-19)31-23(21)28-15-29-24;1-16-3-4-20(13-26-16)29-24(32)31-10-9-30(14-17(31)2)23-21-11-19(12-22(21)27-15-28-23)18-5-7-25-8-6-18/h4-10,13-14,16-18H,11-12,15H2,1-3H3,(H,30,34)(H,28,29,31);4-12,15,17-18,22H,3,13-14,16H2,1-2H3,(H,31,34)(H,28,29,30);3-10,13,15-17H,11-12,14H2,1-2H3,(H,30,34)(H,28,29,31);3-8,11,13,15,17H,9-10,12,14H2,1-2H3,(H,29,32)/t17-,18?;18-,22?;16-,17?;17-/m0001/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 1830.63 g/mol, XLogP of 16.47, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-3-pyridinyl)-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-(1-phenylpropyl)-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 162025223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).