(2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide

C16H21N5O3S — CID 134189926

IUPAC(2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n2)c1
InChIInChI=1S/C16H21N5O3S/c1-10(2)8-13(17)15(22)21-25(23,24)12-5-3-4-11(9-12)14-6-7-19-16(18)20-14/h3-7,9-10,13H,8,17H2,1-2H3,(H,21,22)(H2,18,19,20)/t13-/m0/s1
InChIKeyCUSYDQAXIWAAEA-ZDUSSCGKSA-N
MW363.44 g/mol
LogP0.90
Rot. Bonds6

About (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide

(2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide (PubChem CID 134189926) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide
PubChem CID134189926
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name(2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n2)c1
InChIInChI=1S/C16H21N5O3S/c1-10(2)8-13(17)15(22)21-25(23,24)12-5-3-4-11(9-12)14-6-7-19-16(18)20-14/h3-7,9-10,13H,8,17H2,1-2H3,(H,21,22)(H2,18,19,20)/t13-/m0/s1
InChIKeyCUSYDQAXIWAAEA-ZDUSSCGKSA-N
XLogP0.90
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide (CID 134189926) is (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide?
The InChIKey is CUSYDQAXIWAAEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10(2)8-13(17)15(22)21-25(23,24)12-5-3-4-11(9-12)14-6-7-19-16(18)20-14/h3-7,9-10,13H,8,17H2,1-2H3,(H,21,22)(H2,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide?
(2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide has a molecular weight of 363.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2-aminopyrimidin-4-yl)phenyl]sulfonyl-4-methylpentanamide is sourced from PubChem (CID 134189926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).