[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide

C97H108Cl4N32O7 — CID 157259054

IUPAC[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide
SMILESCN1CCCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CC(O)C6)CC5)cc4c3)n2)c1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCCCCN5CCOCC5)cc4c3)n2)c1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCN5CCOCC5)cc4c3)n2)c1
InChIInChI=1S/C26H31ClN8O2.C25H27ClN8O2.C23H25ClN8O2.C23H25ClN8O/c1-34-16-23(30-17-34)21-5-7-29-26(33-21)31-19-13-18-14-22(32-24(18)20(27)15-19)25(36)28-6-3-2-4-8-35-9-11-37-12-10-35;1-32-13-22(28-14-32)20-2-5-27-25(31-20)29-16-8-15-9-21(30-23(15)19(26)10-16)24(36)33-6-3-17(4-7-33)34-11-18(35)12-34;1-31-13-20(27-14-31)18-2-3-26-23(30-18)28-16-10-15-11-19(29-21(15)17(24)12-16)22(33)25-4-5-32-6-8-34-9-7-32;1-30-6-3-7-32(9-8-30)22(33)19-11-15-10-16(12-17(24)21(15)28-19)27-23-25-5-4-18(29-23)20-13-31(2)14-26-20/h5,7,13-17,32H,2-4,6,8-12H2,1H3,(H,28,36)(H,29,31,33);2,5,8-10,13-14,17-18,30,35H,3-4,6-7,11-12H2,1H3,(H,27,29,31);2-3,10-14,29H,4-9H2,1H3,(H,25,33)(H,26,28,30);4-5,10-14,28H,3,6-9H2,1-2H3,(H,25,27,29)
InChIKeyAXFYFQWAZOHDRP-UHFFFAOYSA-N
MW1975.96 g/mol
LogP13.37
Rot. Bonds26

About [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide

[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide (PubChem CID 157259054) has the molecular formula C97H108Cl4N32O7 and a molecular weight of 1975.96 g/mol. Its IUPAC name is [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide
PubChem CID157259054
Molecular FormulaC97H108Cl4N32O7
Molecular Weight1975.96 g/mol
Exact Mass1972.78
IUPAC Name[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide
SMILESCN1CCCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CC(O)C6)CC5)cc4c3)n2)c1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCCCCN5CCOCC5)cc4c3)n2)c1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCN5CCOCC5)cc4c3)n2)c1
InChIInChI=1S/C26H31ClN8O2.C25H27ClN8O2.C23H25ClN8O2.C23H25ClN8O/c1-34-16-23(30-17-34)21-5-7-29-26(33-21)31-19-13-18-14-22(32-24(18)20(27)15-19)25(36)28-6-3-2-4-8-35-9-11-37-12-10-35;1-32-13-22(28-14-32)20-2-5-27-25(31-20)29-16-8-15-9-21(30-23(15)19(26)10-16)24(36)33-6-3-17(4-7-33)34-11-18(35)12-34;1-31-13-20(27-14-31)18-2-3-26-23(30-18)28-16-10-15-11-19(29-21(15)17(24)12-16)22(33)25-4-5-32-6-8-34-9-7-32;1-30-6-3-7-32(9-8-30)22(33)19-11-15-10-16(12-17(24)21(15)28-19)27-23-25-5-4-18(29-23)20-13-31(2)14-26-20/h5,7,13-17,32H,2-4,6,8-12H2,1H3,(H,28,36)(H,29,31,33);2,5,8-10,13-14,17-18,30,35H,3-4,6-7,11-12H2,1H3,(H,27,29,31);2-3,10-14,29H,4-9H2,1H3,(H,25,33)(H,26,28,30);4-5,10-14,28H,3,6-9H2,1-2H3,(H,25,27,29)
InChIKeyAXFYFQWAZOHDRP-UHFFFAOYSA-N
XLogP13.37
TPSA436.15 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001975.96
LogP ≤ 513.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide?
The IUPAC name of [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide (CID 157259054) is [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide.
What is the SMILES notation for [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide?
The canonical SMILES for [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide is CN1CCCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CC(O)C6)CC5)cc4c3)n2)c1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCCCCN5CCOCC5)cc4c3)n2)c1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCN5CCOCC5)cc4c3)n2)c1.
What is the InChIKey of [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide?
The InChIKey is AXFYFQWAZOHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O2.C25H27ClN8O2.C23H25ClN8O2.C23H25ClN8O/c1-34-16-23(30-17-34)21-5-7-29-26(33-21)31-19-13-18-14-22(32-24(18)20(27)15-19)25(36)28-6-3-2-4-8-35-9-11-37-12-10-35;1-32-13-22(28-14-32)20-2-5-27-25(31-20)29-16-8-15-9-21(30-23(15)19(26)10-16)24(36)33-6-3-17(4-7-33)34-11-18(35)12-34;1-31-13-20(27-14-31)18-2-3-26-23(30-18)28-16-10-15-11-19(29-21(15)17(24)12-16)22(33)25-4-5-32-6-8-34-9-7-32;1-30-6-3-7-32(9-8-30)22(33)19-11-15-10-16(12-17(24)21(15)28-19)27-23-25-5-4-18(29-23)20-13-31(2)14-26-20/h5,7,13-17,32H,2-4,6,8-12H2,1H3,(H,28,36)(H,29,31,33);2,5,8-10,13-14,17-18,30,35H,3-4,6-7,11-12H2,1H3,(H,27,29,31);2-3,10-14,29H,4-9H2,1H3,(H,25,33)(H,26,28,30);4-5,10-14,28H,3,6-9H2,1-2H3,(H,25,27,29).
What are the key properties of [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide?
[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide has a molecular weight of 1975.96 g/mol, XLogP of 13.37, 26 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]methanone;[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(5-morpholin-4-ylpentyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 157259054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).