3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one

C19H26F3N5O — CID 148687813

IUPAC3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCCC[C@H](c1nc2cnc(C(F)(F)F)cc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIInChI=1S/C19H26F3N5O/c1-4-6-15(26-8-7-23-12(3)11-26)17-25-14-10-24-16(19(20,21)22)9-13(14)18(28)27(17)5-2/h9-10,12,15,23H,4-8,11H2,1-3H3/t12-,15+/m0/s1
InChIKeyNSVXIXKYQLARTI-SWLSCSKDSA-N
MW397.45 g/mol
LogP2.97
Rot. Bonds5

About 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one

3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 148687813) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID148687813
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCCC[C@H](c1nc2cnc(C(F)(F)F)cc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIInChI=1S/C19H26F3N5O/c1-4-6-15(26-8-7-23-12(3)11-26)17-25-14-10-24-16(19(20,21)22)9-13(14)18(28)27(17)5-2/h9-10,12,15,23H,4-8,11H2,1-3H3/t12-,15+/m0/s1
InChIKeyNSVXIXKYQLARTI-SWLSCSKDSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one (CID 148687813) is 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one is CCC[C@H](c1nc2cnc(C(F)(F)F)cc2c(=O)n1CC)N1CCN[C@@H](C)C1.
What is the InChIKey of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NSVXIXKYQLARTI-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-4-6-15(26-8-7-23-12(3)11-26)17-25-14-10-24-16(19(20,21)22)9-13(14)18(28)27(17)5-2/h9-10,12,15,23H,4-8,11H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one?
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 397.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 148687813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).