(5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H21N9O2 — CID 145404309

IUPAC(5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCc1nc(-c2nc(N)c3c(n2)NC(=O)[C@]3(C)c2cc(=O)cc[nH]2)cn2ncnc12
InChIInChI=1S/C21H21N9O2/c1-3-4-5-12-19-24-10-25-30(19)9-13(26-12)17-27-16(22)15-18(28-17)29-20(32)21(15,2)14-8-11(31)6-7-23-14/h6-10H,3-5H2,1-2H3,(H,23,31)(H3,22,27,28,29,32)/t21-/m1/s1
InChIKeyNQJKMCSIXXPDJA-OAQYLSRUSA-N
MW431.46 g/mol
LogP1.45
Rot. Bonds5

About (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 145404309) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID145404309
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name(5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCc1nc(-c2nc(N)c3c(n2)NC(=O)[C@]3(C)c2cc(=O)cc[nH]2)cn2ncnc12
InChIInChI=1S/C21H21N9O2/c1-3-4-5-12-19-24-10-25-30(19)9-13(26-12)17-27-16(22)15-18(28-17)29-20(32)21(15,2)14-8-11(31)6-7-23-14/h6-10H,3-5H2,1-2H3,(H,23,31)(H3,22,27,28,29,32)/t21-/m1/s1
InChIKeyNQJKMCSIXXPDJA-OAQYLSRUSA-N
XLogP1.45
TPSA156.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 145404309) is (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCc1nc(-c2nc(N)c3c(n2)NC(=O)[C@]3(C)c2cc(=O)cc[nH]2)cn2ncnc12.
What is the InChIKey of (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NQJKMCSIXXPDJA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-3-4-5-12-19-24-10-25-30(19)9-13(26-12)17-27-16(22)15-18(28-17)29-20(32)21(15,2)14-8-11(31)6-7-23-14/h6-10H,3-5H2,1-2H3,(H,23,31)(H3,22,27,28,29,32)/t21-/m1/s1.
What are the key properties of (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 431.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-methyl-5-(4-oxo-1H-pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 145404309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).