7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C29H31F3N6O2 — CID 172610135

IUPAC7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOCC1(NCc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(c6nncn6C)CC(C)C5)c4)c(=O)n3c2)CC1
InChIInChI=1S/C29H31F3N6O2/c1-18-11-28(12-18,26-36-35-17-37(26)2)21-6-4-5-20(10-21)22-14-33-24-23(29(30,31)32)9-19(15-38(24)25(22)39)13-34-27(7-8-27)16-40-3/h4-6,9-10,14-15,17-18,34H,7-8,11-13,16H2,1-3H3
InChIKeyMIEKRFVWCGBYIS-UHFFFAOYSA-N
MW552.60 g/mol
LogP4.49
Rot. Bonds8

About 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 172610135) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID172610135
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOCC1(NCc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(c6nncn6C)CC(C)C5)c4)c(=O)n3c2)CC1
InChIInChI=1S/C29H31F3N6O2/c1-18-11-28(12-18,26-36-35-17-37(26)2)21-6-4-5-20(10-21)22-14-33-24-23(29(30,31)32)9-19(15-38(24)25(22)39)13-34-27(7-8-27)16-40-3/h4-6,9-10,14-15,17-18,34H,7-8,11-13,16H2,1-3H3
InChIKeyMIEKRFVWCGBYIS-UHFFFAOYSA-N
XLogP4.49
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270011
6-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510538
7-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270053
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
7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270077
1-[(1-methylimidazol-4-yl)methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
CID 177382157
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 171902329
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethoxy)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510468
3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270083
3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270252
6-[[[(3S)-1-but-2-ynoyl-3-methoxypyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118866
methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate
CID 168835242

Frequently Asked Questions

What is the IUPAC name of 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 172610135) is 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is COCC1(NCc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(c6nncn6C)CC(C)C5)c4)c(=O)n3c2)CC1.
What is the InChIKey of 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MIEKRFVWCGBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-18-11-28(12-18,26-36-35-17-37(26)2)21-6-4-5-20(10-21)22-14-33-24-23(29(30,31)32)9-19(15-38(24)25(22)39)13-34-27(7-8-27)16-40-3/h4-6,9-10,14-15,17-18,34H,7-8,11-13,16H2,1-3H3.
What are the key properties of 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 552.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 172610135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).