9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one

C31H37N7O — CID 170270140

IUPAC9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one
SMILESCC1CC(c2cccc(-c3cnc4c(C5CC5)nc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C31H37N7O/c1-20-6-5-11-37(16-20)17-25-18-38-28(27(34-25)22-9-10-22)32-15-26(29(38)39)23-7-4-8-24(12-23)31(13-21(2)14-31)30-35-33-19-36(30)3/h4,7-8,12,15,18-22H,5-6,9-11,13-14,16-17H2,1-3H3/t20-,21?,31?/m0/s1
InChIKeyFRVGGIPMNFERDG-YHWLLRHBSA-N
MW523.69 g/mol
LogP4.71
Rot. Bonds6

About 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one

9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one (PubChem CID 170270140) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one
PubChem CID170270140
Molecular FormulaC31H37N7O
Molecular Weight523.69 g/mol
Exact Mass523.31
IUPAC Name9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one
SMILESCC1CC(c2cccc(-c3cnc4c(C5CC5)nc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C31H37N7O/c1-20-6-5-11-37(16-20)17-25-18-38-28(27(34-25)22-9-10-22)32-15-26(29(38)39)23-7-4-8-24(12-23)31(13-21(2)14-31)30-35-33-19-36(30)3/h4,7-8,12,15,18-22H,5-6,9-11,13-14,16-17H2,1-3H3/t20-,21?,31?/m0/s1
InChIKeyFRVGGIPMNFERDG-YHWLLRHBSA-N
XLogP4.71
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one (CID 170270140) is 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one is CC1CC(c2cccc(-c3cnc4c(C5CC5)nc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is FRVGGIPMNFERDG-YHWLLRHBSA-N. The full InChI is InChI=1S/C31H37N7O/c1-20-6-5-11-37(16-20)17-25-18-38-28(27(34-25)22-9-10-22)32-15-26(29(38)39)23-7-4-8-24(12-23)31(13-21(2)14-31)30-35-33-19-36(30)3/h4,7-8,12,15,18-22H,5-6,9-11,13-14,16-17H2,1-3H3/t20-,21?,31?/m0/s1.
What are the key properties of 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one?
9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 523.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).