4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide

C21H19N5OS — CID 42600148

IUPAC4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide
SMILESCc1ccc(NC(=O)c2c[nH]c3cccc(SCc4ccnc(N)n4)c23)cc1
InChIInChI=1S/C21H19N5OS/c1-13-5-7-14(8-6-13)25-20(27)16-11-24-17-3-2-4-18(19(16)17)28-12-15-9-10-23-21(22)26-15/h2-11,24H,12H2,1H3,(H,25,27)(H2,22,23,26)
InChIKeyGTQXVNTXROASDA-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.39
Rot. Bonds5

About 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide

4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide (PubChem CID 42600148) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide
PubChem CID42600148
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide
SMILESCc1ccc(NC(=O)c2c[nH]c3cccc(SCc4ccnc(N)n4)c23)cc1
InChIInChI=1S/C21H19N5OS/c1-13-5-7-14(8-6-13)25-20(27)16-11-24-17-3-2-4-18(19(16)17)28-12-15-9-10-23-21(22)26-15/h2-11,24H,12H2,1H3,(H,25,27)(H2,22,23,26)
InChIKeyGTQXVNTXROASDA-UHFFFAOYSA-N
XLogP4.39
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide
CID 42600394
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 67160347
N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597721
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 67160270
N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597719
N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597479
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 67160606
tert-butyl N-methyl-N-[4-[[3-(quinolin-2-ylcarbamoyl)-1H-indol-4-yl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 42599148
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 55504077
N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide
CID 53137755
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)benzamide
CID 11428473
N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide (CID 42600148) is 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide is Cc1ccc(NC(=O)c2c[nH]c3cccc(SCc4ccnc(N)n4)c23)cc1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide?
The InChIKey is GTQXVNTXROASDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-5-7-14(8-6-13)25-20(27)16-11-24-17-3-2-4-18(19(16)17)28-12-15-9-10-23-21(22)26-15/h2-11,24H,12H2,1H3,(H,25,27)(H2,22,23,26).
What are the key properties of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide?
4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 42600148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).