1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine

C86H76Cl3F3N26O3 — CID 159055151

IUPAC1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine
SMILESCCCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1.Cc1nc2c(C(F)(F)F)cc(Nc3nccc(-c4ccccn4)n3)cc2[nH]1.Clc1cc(Nc2nccc(-c3ccccn3)n2)cc2[nH]cnc12.O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1)N1CCCCN1
InChIInChI=1S/C30H32ClN7O2.C22H20ClN7O.C18H13F3N6.C16H11ClN6/c1-2-4-19-6-10-32-25(15-19)24-7-11-33-30(36-24)34-21-16-20-17-26(35-28(20)23(31)18-21)29(40)37-13-8-22(9-14-37)38-12-3-5-27(38)39;23-16-13-15(27-22-25-9-6-18(29-22)17-5-1-2-7-24-17)11-14-12-19(28-20(14)16)21(31)30-10-4-3-8-26-30;1-10-24-15-9-11(8-12(16(15)25-10)18(19,20)21)26-17-23-7-5-14(27-17)13-4-2-3-6-22-13;17-11-7-10(8-14-15(11)21-9-20-14)22-16-19-6-4-13(23-16)12-3-1-2-5-18-12/h6-7,10-11,15-18,22,35H,2-5,8-9,12-14H2,1H3,(H,33,34,36);1-2,5-7,9,11-13,26,28H,3-4,8,10H2,(H,25,27,29);2-9H,1H3,(H,24,25)(H,23,26,27);1-9H,(H,20,21)(H,19,22,23)
InChIKeyJXTLOSYAPHXHBS-UHFFFAOYSA-N
MW1685.09 g/mol
LogP18.05
Rot. Bonds17

About 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine

1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine (PubChem CID 159055151) has the molecular formula C86H76Cl3F3N26O3 and a molecular weight of 1685.09 g/mol. Its IUPAC name is 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine
PubChem CID159055151
Molecular FormulaC86H76Cl3F3N26O3
Molecular Weight1685.09 g/mol
Exact Mass1682.56
IUPAC Name1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine
SMILESCCCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1.Cc1nc2c(C(F)(F)F)cc(Nc3nccc(-c4ccccn4)n3)cc2[nH]1.Clc1cc(Nc2nccc(-c3ccccn3)n2)cc2[nH]cnc12.O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1)N1CCCCN1
InChIInChI=1S/C30H32ClN7O2.C22H20ClN7O.C18H13F3N6.C16H11ClN6/c1-2-4-19-6-10-32-25(15-19)24-7-11-33-30(36-24)34-21-16-20-17-26(35-28(20)23(31)18-21)29(40)37-13-8-22(9-14-37)38-12-3-5-27(38)39;23-16-13-15(27-22-25-9-6-18(29-22)17-5-1-2-7-24-17)11-14-12-19(28-20(14)16)21(31)30-10-4-3-8-26-30;1-10-24-15-9-11(8-12(16(15)25-10)18(19,20)21)26-17-23-7-5-14(27-17)13-4-2-3-6-22-13;17-11-7-10(8-14-15(11)21-9-20-14)22-16-19-6-4-13(23-16)12-3-1-2-5-18-12/h6-7,10-11,15-18,22,35H,2-5,8-9,12-14H2,1H3,(H,33,34,36);1-2,5-7,9,11-13,26,28H,3-4,8,10H2,(H,25,27,29);2-9H,1H3,(H,24,25)(H,23,26,27);1-9H,(H,20,21)(H,19,22,23)
InChIKeyJXTLOSYAPHXHBS-UHFFFAOYSA-N
XLogP18.05
TPSA364.70 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms121
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001685.09
LogP ≤ 518.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine?
The IUPAC name of 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine (CID 159055151) is 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine is CCCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1.Cc1nc2c(C(F)(F)F)cc(Nc3nccc(-c4ccccn4)n3)cc2[nH]1.Clc1cc(Nc2nccc(-c3ccccn3)n2)cc2[nH]cnc12.O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1)N1CCCCN1.
What is the InChIKey of 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine?
The InChIKey is JXTLOSYAPHXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O2.C22H20ClN7O.C18H13F3N6.C16H11ClN6/c1-2-4-19-6-10-32-25(15-19)24-7-11-33-30(36-24)34-21-16-20-17-26(35-28(20)23(31)18-21)29(40)37-13-8-22(9-14-37)38-12-3-5-27(38)39;23-16-13-15(27-22-25-9-6-18(29-22)17-5-1-2-7-24-17)11-14-12-19(28-20(14)16)21(31)30-10-4-3-8-26-30;1-10-24-15-9-11(8-12(16(15)25-10)18(19,20)21)26-17-23-7-5-14(27-17)13-4-2-3-6-22-13;17-11-7-10(8-14-15(11)21-9-20-14)22-16-19-6-4-13(23-16)12-3-1-2-5-18-12/h6-7,10-11,15-18,22,35H,2-5,8-9,12-14H2,1H3,(H,33,34,36);1-2,5-7,9,11-13,26,28H,3-4,8,10H2,(H,25,27,29);2-9H,1H3,(H,24,25)(H,23,26,27);1-9H,(H,20,21)(H,19,22,23).
What are the key properties of 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine?
1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine has a molecular weight of 1685.09 g/mol, XLogP of 18.05, 17 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 159055151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).