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

C15H18N8O2S — CID 167288355

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
SMILESCOc1ccnc(NC(=O)C(Sc2nc(N)nc3nc[nH]c23)C(C)C)n1
InChIInChI=1S/C15H18N8O2S/c1-7(2)10(12(24)22-15-17-5-4-8(20-15)25-3)26-13-9-11(19-6-18-9)21-14(16)23-13/h4-7,10H,1-3H3,(H,17,20,22,24)(H3,16,18,19,21,23)
InChIKeyORVWFBHEGSEPKD-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.49
Rot. Bonds6

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

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide (PubChem CID 167288355) has the molecular formula C15H18N8O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
PubChem CID167288355
Molecular FormulaC15H18N8O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
SMILESCOc1ccnc(NC(=O)C(Sc2nc(N)nc3nc[nH]c23)C(C)C)n1
InChIInChI=1S/C15H18N8O2S/c1-7(2)10(12(24)22-15-17-5-4-8(20-15)25-3)26-13-9-11(19-6-18-9)21-14(16)23-13/h4-7,10H,1-3H3,(H,17,20,22,24)(H3,16,18,19,21,23)
InChIKeyORVWFBHEGSEPKD-UHFFFAOYSA-N
XLogP1.49
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide with MolForge

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Related Compounds

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-chloro-4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288389
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
CID 166565085
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 167288010
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
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-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
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
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxy-2-pyridinyl)-2-methylpropanamide
CID 167288941

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide (CID 167288355) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide is COc1ccnc(NC(=O)C(Sc2nc(N)nc3nc[nH]c23)C(C)C)n1.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide?
The InChIKey is ORVWFBHEGSEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O2S/c1-7(2)10(12(24)22-15-17-5-4-8(20-15)25-3)26-13-9-11(19-6-18-9)21-14(16)23-13/h4-7,10H,1-3H3,(H,17,20,22,24)(H3,16,18,19,21,23).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide has a molecular weight of 374.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide is sourced from PubChem (CID 167288355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).