(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide

C15H17ClN8O2S — CID 167288389

IUPAC(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
SMILESCOc1nc(NC(=O)[C@H](Sc2nc(N)nc3nc[nH]c23)C(C)C)ncc1Cl
InChIInChI=1S/C15H17ClN8O2S/c1-6(2)9(11(25)22-15-18-4-7(16)12(23-15)26-3)27-13-8-10(20-5-19-8)21-14(17)24-13/h4-6,9H,1-3H3,(H,18,22,23,25)(H3,17,19,20,21,24)/t9-/m1/s1
InChIKeyNHPVGLQMAVSXTN-SECBINFHSA-N
MW408.88 g/mol
LogP2.14
Rot. Bonds6

About (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide (PubChem CID 167288389) has the molecular formula C15H17ClN8O2S and a molecular weight of 408.88 g/mol. Its IUPAC name is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
PubChem CID167288389
Molecular FormulaC15H17ClN8O2S
Molecular Weight408.88 g/mol
Exact Mass408.09
IUPAC Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
SMILESCOc1nc(NC(=O)[C@H](Sc2nc(N)nc3nc[nH]c23)C(C)C)ncc1Cl
InChIInChI=1S/C15H17ClN8O2S/c1-6(2)9(11(25)22-15-18-4-7(16)12(23-15)26-3)27-13-8-10(20-5-19-8)21-14(17)24-13/h4-6,9H,1-3H3,(H,18,22,23,25)(H3,17,19,20,21,24)/t9-/m1/s1
InChIKeyNHPVGLQMAVSXTN-SECBINFHSA-N
XLogP2.14
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
CID 167288438
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-2-methylpropanamide
CID 166565260
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
CID 166565085
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
CID 166565064
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide?
The IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide (CID 167288389) is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide is COc1nc(NC(=O)[C@H](Sc2nc(N)nc3nc[nH]c23)C(C)C)ncc1Cl.
What is the InChIKey of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide?
The InChIKey is NHPVGLQMAVSXTN-SECBINFHSA-N. The full InChI is InChI=1S/C15H17ClN8O2S/c1-6(2)9(11(25)22-15-18-4-7(16)12(23-15)26-3)27-13-8-10(20-5-19-8)21-14(17)24-13/h4-6,9H,1-3H3,(H,18,22,23,25)(H3,17,19,20,21,24)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide?
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide has a molecular weight of 408.88 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide is sourced from PubChem (CID 167288389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).