(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide

C16H19N5O3S — CID 122490773

IUPAC(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide
SMILESCc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)C3CC3)c2)nc(N)n1
InChIInChI=1S/C16H19N5O3S/c1-9-7-13(20-16(18)19-9)11-3-2-4-12(8-11)25(23,24)21-15(22)14(17)10-5-6-10/h2-4,7-8,10,14H,5-6,17H2,1H3,(H,21,22)(H2,18,19,20)/t14-/m0/s1
InChIKeyLWUJVIOQZGZZQA-AWEZNQCLSA-N
MW361.43 g/mol
LogP0.58
Rot. Bonds5

About (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide

(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide (PubChem CID 122490773) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide
PubChem CID122490773
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide
SMILESCc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)C3CC3)c2)nc(N)n1
InChIInChI=1S/C16H19N5O3S/c1-9-7-13(20-16(18)19-9)11-3-2-4-12(8-11)25(23,24)21-15(22)14(17)10-5-6-10/h2-4,7-8,10,14H,5-6,17H2,1H3,(H,21,22)(H2,18,19,20)/t14-/m0/s1
InChIKeyLWUJVIOQZGZZQA-AWEZNQCLSA-N
XLogP0.58
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.58
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-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide (CID 122490773) is (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide is Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)C3CC3)c2)nc(N)n1.
What is the InChIKey of (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide?
The InChIKey is LWUJVIOQZGZZQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-9-7-13(20-16(18)19-9)11-3-2-4-12(8-11)25(23,24)21-15(22)14(17)10-5-6-10/h2-4,7-8,10,14H,5-6,17H2,1H3,(H,21,22)(H2,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide?
(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide has a molecular weight of 361.43 g/mol, XLogP of 0.58, 5 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-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide is sourced from PubChem (CID 122490773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).