(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide

C18H24N10OS — CID 167288881

IUPAC(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
SMILESCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H24N10OS/c1-3-11(30-16-13-14(22-10-21-13)24-17(19)26-16)15(29)25-18-20-5-4-12(23-18)28-8-6-27(2)7-9-28/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,23,25,29)(H3,19,21,22,24,26)
InChIKeyRFDUWJANUCZLPI-UHFFFAOYSA-N
MW428.53 g/mol
LogP0.99
Rot. Bonds6

About (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide

(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide (PubChem CID 167288881) has the molecular formula C18H24N10OS and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
PubChem CID167288881
Molecular FormulaC18H24N10OS
Molecular Weight428.53 g/mol
Exact Mass428.19
IUPAC Name(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
SMILESCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H24N10OS/c1-3-11(30-16-13-14(22-10-21-13)24-17(19)26-16)15(29)25-18-20-5-4-12(23-18)28-8-6-27(2)7-9-28/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,23,25,29)(H3,19,21,22,24,26)
InChIKeyRFDUWJANUCZLPI-UHFFFAOYSA-N
XLogP0.99
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
(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-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
(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-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 166565196
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303
6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 167288010
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide?
The IUPAC name of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide (CID 167288881) is (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide?
The canonical SMILES for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide is CCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1nccc(N2CCN(C)CC2)n1.
What is the InChIKey of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide?
The InChIKey is RFDUWJANUCZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N10OS/c1-3-11(30-16-13-14(22-10-21-13)24-17(19)26-16)15(29)25-18-20-5-4-12(23-18)28-8-6-27(2)7-9-28/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,23,25,29)(H3,19,21,22,24,26).
What are the key properties of (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide?
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide has a molecular weight of 428.53 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide is sourced from PubChem (CID 167288881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).