(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide

C19H18N8O2S — CID 167287924

IUPAC(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
SMILESCC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(Oc2ccccc2)n1
InChIInChI=1S/C19H18N8O2S/c1-2-12(30-17-14-15(23-10-22-14)25-18(20)27-17)16(28)26-19-21-9-8-13(24-19)29-11-6-4-3-5-7-11/h3-10,12H,2H2,1H3,(H,21,24,26,28)(H3,20,22,23,25,27)/t12-/m0/s1
InChIKeyFUMVSIKAMJRFSO-LBPRGKRZSA-N
MW422.47 g/mol
LogP3.03
Rot. Bonds7

About (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide

(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide (PubChem CID 167287924) has the molecular formula C19H18N8O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
PubChem CID167287924
Molecular FormulaC19H18N8O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
SMILESCC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(Oc2ccccc2)n1
InChIInChI=1S/C19H18N8O2S/c1-2-12(30-17-14-15(23-10-22-14)25-18(20)27-17)16(28)26-19-21-9-8-13(24-19)29-11-6-4-3-5-7-11/h3-10,12H,2H2,1H3,(H,21,24,26,28)(H3,20,22,23,25,27)/t12-/m0/s1
InChIKeyFUMVSIKAMJRFSO-LBPRGKRZSA-N
XLogP3.03
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
(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-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
CID 167288424
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
2-[[(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-3-phenylpropanoyl]amino]-4-methoxypyrimidine-5-carboxylic acid
CID 167288438
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
6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 167288010
2-[(4-phenoxypyrimidin-2-yl)amino]pentanoic acid
CID 122060540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide?
The IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide (CID 167287924) is (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide.
What is the SMILES notation for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide?
The canonical SMILES for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide is CC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(Oc2ccccc2)n1.
What is the InChIKey of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide?
The InChIKey is FUMVSIKAMJRFSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N8O2S/c1-2-12(30-17-14-15(23-10-22-14)25-18(20)27-17)16(28)26-19-21-9-8-13(24-19)29-11-6-4-3-5-7-11/h3-10,12H,2H2,1H3,(H,21,24,26,28)(H3,20,22,23,25,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide?
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide has a molecular weight of 422.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide is sourced from PubChem (CID 167287924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).