7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine

C36H34Cl2N14O3 — CID 157439016

IUPAC7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine
SMILESCN.CNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)O)cc4c3)n2)c1
InChIInChI=1S/C18H16ClN7O.C17H13ClN6O2.CH5N/c1-20-17(27)14-6-10-5-11(7-12(19)16(10)24-14)23-18-21-4-3-13(25-18)15-8-26(2)9-22-15;1-24-7-14(20-8-24)12-2-3-19-17(23-12)21-10-4-9-5-13(16(25)26)22-15(9)11(18)6-10;1-2/h3-9,24H,1-2H3,(H,20,27)(H,21,23,25);2-8,22H,1H3,(H,25,26)(H,19,21,23);2H2,1H3
InChIKeyBRLFENIOGKHUQJ-UHFFFAOYSA-N
MW781.67 g/mol
LogP6.14
Rot. Bonds8

About 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine

7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine (PubChem CID 157439016) has the molecular formula C36H34Cl2N14O3 and a molecular weight of 781.67 g/mol. Its IUPAC name is 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine.

Molecular Properties

Compound Name7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine
PubChem CID157439016
Molecular FormulaC36H34Cl2N14O3
Molecular Weight781.67 g/mol
Exact Mass780.23
IUPAC Name7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine
SMILESCN.CNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)O)cc4c3)n2)c1
InChIInChI=1S/C18H16ClN7O.C17H13ClN6O2.CH5N/c1-20-17(27)14-6-10-5-11(7-12(19)16(10)24-14)23-18-21-4-3-13(25-18)15-8-26(2)9-22-15;1-24-7-14(20-8-24)12-2-3-19-17(23-12)21-10-4-9-5-13(16(25)26)22-15(9)11(18)6-10;1-2/h3-9,24H,1-2H3,(H,20,27)(H,21,23,25);2-8,22H,1H3,(H,25,26)(H,19,21,23);2H2,1H3
InChIKeyBRLFENIOGKHUQJ-UHFFFAOYSA-N
XLogP6.14
TPSA235.26 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500781.67
LogP ≤ 56.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine 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-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine?
The IUPAC name of 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine (CID 157439016) is 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine.
What is the SMILES notation for 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine?
The canonical SMILES for 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine is CN.CNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)O)cc4c3)n2)c1.
What is the InChIKey of 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine?
The InChIKey is BRLFENIOGKHUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O.C17H13ClN6O2.CH5N/c1-20-17(27)14-6-10-5-11(7-12(19)16(10)24-14)23-18-21-4-3-13(25-18)15-8-26(2)9-22-15;1-24-7-14(20-8-24)12-2-3-19-17(23-12)21-10-4-9-5-13(16(25)26)22-15(9)11(18)6-10;1-2/h3-9,24H,1-2H3,(H,20,27)(H,21,23,25);2-8,22H,1H3,(H,25,26)(H,19,21,23);2H2,1H3.
What are the key properties of 7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine?
7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine has a molecular weight of 781.67 g/mol, XLogP of 6.14, 8 rotatable bonds, 7 hydrogen bond donors, and 13 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-indole-2-carboxylic acid;7-chloro-N-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide;methanamine is sourced from PubChem (CID 157439016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).