2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

C21H21F2N5O3 — CID 52936613

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1
InChIInChI=1S/C21H21F2N5O3/c1-12(29)28-7-5-15(6-8-28)25-21-24-11-13-9-18(20(30)27(2)19(13)26-21)31-17-4-3-14(22)10-16(17)23/h3-4,9-11,15H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyQKDFZWOIJPKRGR-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.82
Rot. Bonds4

About 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 52936613) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID52936613
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1
InChIInChI=1S/C21H21F2N5O3/c1-12(29)28-7-5-15(6-8-28)25-21-24-11-13-9-18(20(30)27(2)19(13)26-21)31-17-4-3-14(22)10-16(17)23/h3-4,9-11,15H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyQKDFZWOIJPKRGR-UHFFFAOYSA-N
XLogP2.82
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 52936613) is 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QKDFZWOIJPKRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-12(29)28-7-5-15(6-8-28)25-21-24-11-13-9-18(20(30)27(2)19(13)26-21)31-17-4-3-14(22)10-16(17)23/h3-4,9-11,15H,5-8H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 429.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-6-(2,4-difluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 52936613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).