3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide

C21H20N6O3S — CID 118141339

IUPAC3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide
SMILESCS(=O)(=O)c1[nH]c2cccc(C(N)=O)c2c1-c1ncc(N)c(NCc2ccccc2)n1
InChIInChI=1S/C21H20N6O3S/c1-31(29,30)21-17(16-13(18(23)28)8-5-9-15(16)26-21)20-25-11-14(22)19(27-20)24-10-12-6-3-2-4-7-12/h2-9,11,26H,10,22H2,1H3,(H2,23,28)(H,24,25,27)
InChIKeyGRHBWJDTPWTQJT-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.32
Rot. Bonds6

About 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide

3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide (PubChem CID 118141339) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide.

Molecular Properties

Compound Name3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide
PubChem CID118141339
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide
SMILESCS(=O)(=O)c1[nH]c2cccc(C(N)=O)c2c1-c1ncc(N)c(NCc2ccccc2)n1
InChIInChI=1S/C21H20N6O3S/c1-31(29,30)21-17(16-13(18(23)28)8-5-9-15(16)26-21)20-25-11-14(22)19(27-20)24-10-12-6-3-2-4-7-12/h2-9,11,26H,10,22H2,1H3,(H2,23,28)(H,24,25,27)
InChIKeyGRHBWJDTPWTQJT-UHFFFAOYSA-N
XLogP2.32
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide?
The IUPAC name of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide (CID 118141339) is 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide.
What is the SMILES notation for 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide?
The canonical SMILES for 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide is CS(=O)(=O)c1[nH]c2cccc(C(N)=O)c2c1-c1ncc(N)c(NCc2ccccc2)n1.
What is the InChIKey of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide?
The InChIKey is GRHBWJDTPWTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-31(29,30)21-17(16-13(18(23)28)8-5-9-15(16)26-21)20-25-11-14(22)19(27-20)24-10-12-6-3-2-4-7-12/h2-9,11,26H,10,22H2,1H3,(H2,23,28)(H,24,25,27).
What are the key properties of 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide?
3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(benzylamino)pyrimidin-2-yl]-2-methylsulfonyl-1H-indole-4-carboxamide is sourced from PubChem (CID 118141339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).