(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide

C15H24N6O2 — CID 138044160

IUPAC(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(C)C
InChIInChI=1S/C15H24N6O2/c1-8(2)10(13(23)16-6)18-14-19-11-9(12(22)20-14)7-17-21(11)15(3,4)5/h7-8,10H,1-6H3,(H,16,23)(H2,18,19,20,22)/t10-/m0/s1
InChIKeyNLNAJQNWUQGUJL-JTQLQIEISA-N
MW320.40 g/mol
LogP1.06
Rot. Bonds4

About (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide

(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide (PubChem CID 138044160) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide
PubChem CID138044160
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(C)C
InChIInChI=1S/C15H24N6O2/c1-8(2)10(13(23)16-6)18-14-19-11-9(12(22)20-14)7-17-21(11)15(3,4)5/h7-8,10H,1-6H3,(H,16,23)(H2,18,19,20,22)/t10-/m0/s1
InChIKeyNLNAJQNWUQGUJL-JTQLQIEISA-N
XLogP1.06
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide (CID 138044160) is (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide is CNC(=O)[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(C)C.
What is the InChIKey of (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide?
The InChIKey is NLNAJQNWUQGUJL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H24N6O2/c1-8(2)10(13(23)16-6)18-14-19-11-9(12(22)20-14)7-17-21(11)15(3,4)5/h7-8,10H,1-6H3,(H,16,23)(H2,18,19,20,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide?
(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide has a molecular weight of 320.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 138044160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).