(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid

C19H18N6O3 — CID 69274375

IUPAC(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid
SMILESN[C@](Cc1ccccc1)(C(=O)O)c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C19H18N6O3/c20-19(18(27)28,11-12-4-2-1-3-5-12)17-22-7-6-13(23-17)14-10-15-16(26)21-8-9-25(15)24-14/h1-7,10H,8-9,11,20H2,(H,21,26)(H,27,28)/t19-/m0/s1
InChIKeyWKBGDKWCBRSYDA-IBGZPJMESA-N
MW378.39 g/mol
LogP0.56
Rot. Bonds5

About (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid

(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid (PubChem CID 69274375) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid
PubChem CID69274375
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid
SMILESN[C@](Cc1ccccc1)(C(=O)O)c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C19H18N6O3/c20-19(18(27)28,11-12-4-2-1-3-5-12)17-22-7-6-13(23-17)14-10-15-16(26)21-8-9-25(15)24-14/h1-7,10H,8-9,11,20H2,(H,21,26)(H,27,28)/t19-/m0/s1
InChIKeyWKBGDKWCBRSYDA-IBGZPJMESA-N
XLogP0.56
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid (CID 69274375) is (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid is N[C@](Cc1ccccc1)(C(=O)O)c1nccc(-c2cc3n(n2)CCNC3=O)n1.
What is the InChIKey of (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid?
The InChIKey is WKBGDKWCBRSYDA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N6O3/c20-19(18(27)28,11-12-4-2-1-3-5-12)17-22-7-6-13(23-17)14-10-15-16(26)21-8-9-25(15)24-14/h1-7,10H,8-9,11,20H2,(H,21,26)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid?
(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid has a molecular weight of 378.39 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 69274375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).