2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid

C23H25F2N5O3 — CID 169154998

IUPAC2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2n1
InChIInChI=1S/C23H25F2N5O3/c1-13-12-16(14(2)27-17-7-5-4-6-15(17)21(32)33)18-19(26-13)20(31)29(3)22(28-18)30-10-8-23(24,25)9-11-30/h4-7,12,14,27H,8-11H2,1-3H3,(H,32,33)
InChIKeyNCWCWRGNATZACG-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.74
Rot. Bonds5

About 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid

2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid (PubChem CID 169154998) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid
PubChem CID169154998
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2n1
InChIInChI=1S/C23H25F2N5O3/c1-13-12-16(14(2)27-17-7-5-4-6-15(17)21(32)33)18-19(26-13)20(31)29(3)22(28-18)30-10-8-23(24,25)9-11-30/h4-7,12,14,27H,8-11H2,1-3H3,(H,32,33)
InChIKeyNCWCWRGNATZACG-UHFFFAOYSA-N
XLogP3.74
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid (CID 169154998) is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2n1.
What is the InChIKey of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid?
The InChIKey is NCWCWRGNATZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-13-12-16(14(2)27-17-7-5-4-6-15(17)21(32)33)18-19(26-13)20(31)29(3)22(28-18)30-10-8-23(24,25)9-11-30/h4-7,12,14,27H,8-11H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid has a molecular weight of 457.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxopyrido[3,2-d]pyrimidin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169154998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).