1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one

C20H27F4N5O3 — CID 68511712

IUPAC1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
SMILESCCCc1ncc2c(n1)CN(C(=O)CC(N)CN1C(=O)CCC(F)C1O)CC2C(F)(F)F
InChIInChI=1S/C20H27F4N5O3/c1-2-3-16-26-7-12-13(20(22,23)24)9-28(10-15(12)27-16)18(31)6-11(25)8-29-17(30)5-4-14(21)19(29)32/h7,11,13-14,19,32H,2-6,8-10,25H2,1H3
InChIKeyUSQITJSRKIFBLV-UHFFFAOYSA-N
MW461.46 g/mol
LogP1.41
Rot. Bonds6

About 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one

1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one (PubChem CID 68511712) has the molecular formula C20H27F4N5O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
PubChem CID68511712
Molecular FormulaC20H27F4N5O3
Molecular Weight461.46 g/mol
Exact Mass461.21
IUPAC Name1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
SMILESCCCc1ncc2c(n1)CN(C(=O)CC(N)CN1C(=O)CCC(F)C1O)CC2C(F)(F)F
InChIInChI=1S/C20H27F4N5O3/c1-2-3-16-26-7-12-13(20(22,23)24)9-28(10-15(12)27-16)18(31)6-11(25)8-29-17(30)5-4-14(21)19(29)32/h7,11,13-14,19,32H,2-6,8-10,25H2,1H3
InChIKeyUSQITJSRKIFBLV-UHFFFAOYSA-N
XLogP1.41
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The IUPAC name of 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one (CID 68511712) is 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one.
What is the SMILES notation for 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The canonical SMILES for 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one is CCCc1ncc2c(n1)CN(C(=O)CC(N)CN1C(=O)CCC(F)C1O)CC2C(F)(F)F.
What is the InChIKey of 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The InChIKey is USQITJSRKIFBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N5O3/c1-2-3-16-26-7-12-13(20(22,23)24)9-28(10-15(12)27-16)18(31)6-11(25)8-29-17(30)5-4-14(21)19(29)32/h7,11,13-14,19,32H,2-6,8-10,25H2,1H3.
What are the key properties of 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one has a molecular weight of 461.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one is sourced from PubChem (CID 68511712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).