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

C20H16ClN5OS — CID 42600394

IUPAC4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide
SMILESNc1nccc(CSc2cccc3[nH]cc(C(=O)Nc4ccc(Cl)cc4)c23)n1
InChIInChI=1S/C20H16ClN5OS/c21-12-4-6-13(7-5-12)25-19(27)15-10-24-16-2-1-3-17(18(15)16)28-11-14-8-9-23-20(22)26-14/h1-10,24H,11H2,(H,25,27)(H2,22,23,26)
InChIKeyBVVSZVLGUGEOHW-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.74
Rot. Bonds5

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

4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide (PubChem CID 42600394) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide
PubChem CID42600394
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide
SMILESNc1nccc(CSc2cccc3[nH]cc(C(=O)Nc4ccc(Cl)cc4)c23)n1
InChIInChI=1S/C20H16ClN5OS/c21-12-4-6-13(7-5-12)25-19(27)15-10-24-16-2-1-3-17(18(15)16)28-11-14-8-9-23-20(22)26-14/h1-10,24H,11H2,(H,25,27)(H2,22,23,26)
InChIKeyBVVSZVLGUGEOHW-UHFFFAOYSA-N
XLogP4.74
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide (CID 42600394) is 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide is Nc1nccc(CSc2cccc3[nH]cc(C(=O)Nc4ccc(Cl)cc4)c23)n1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide?
The InChIKey is BVVSZVLGUGEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c21-12-4-6-13(7-5-12)25-19(27)15-10-24-16-2-1-3-17(18(15)16)28-11-14-8-9-23-20(22)26-14/h1-10,24H,11H2,(H,25,27)(H2,22,23,26).
What are the key properties of 4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide?
4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 4.74, 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-chlorophenyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 42600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).