2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid

C25H34N4O4 — CID 138614372

IUPAC2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid
SMILESCCCc1cc(OCC(=O)O)ccc1C1(C)CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIInChI=1S/C25H34N4O4/c1-4-6-17-15-18(33-16-21(30)31)8-9-20(17)25(2)10-13-29(14-11-25)24-26-22-19(23(32)27-24)7-5-12-28(22)3/h8-9,15H,4-7,10-14,16H2,1-3H3,(H,30,31)(H,26,27,32)
InChIKeyASWJBCPTZAJLDS-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid

2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid (PubChem CID 138614372) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid
PubChem CID138614372
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid
SMILESCCCc1cc(OCC(=O)O)ccc1C1(C)CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIInChI=1S/C25H34N4O4/c1-4-6-17-15-18(33-16-21(30)31)8-9-20(17)25(2)10-13-29(14-11-25)24-26-22-19(23(32)27-24)7-5-12-28(22)3/h8-9,15H,4-7,10-14,16H2,1-3H3,(H,30,31)(H,26,27,32)
InChIKeyASWJBCPTZAJLDS-UHFFFAOYSA-N
XLogP3.13
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[15-fluoro-4-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-7-oxo-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl]oxy]acetic acid
CID 138614081
2-[7-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-3-oxospiro[2-benzofuran-1,4'-piperidine]-5-yl]oxy-N,N-dimethylacetamide
CID 138594221
2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxy-N-methylsulfonylacetamide
CID 138594279
8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136954061
8-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;dihydrochloride
CID 137045866
4-chloro-6-[2-(dimethylamino)ethoxy]-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594455
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
CID 138594235
4-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]piperazine-1-carboxamide
CID 138594208
6-[2-(dimethylamino)ethoxy]-4-fluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594987
4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594575
2-[6-(3-morpholin-4-ylpropoxy)spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146592303
2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 158776000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid (CID 138614372) is 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid is CCCc1cc(OCC(=O)O)ccc1C1(C)CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1.
What is the InChIKey of 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid?
The InChIKey is ASWJBCPTZAJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-4-6-17-15-18(33-16-21(30)31)8-9-20(17)25(2)10-13-29(14-11-25)24-26-22-19(23(32)27-24)7-5-12-28(22)3/h8-9,15H,4-7,10-14,16H2,1-3H3,(H,30,31)(H,26,27,32).
What are the key properties of 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid?
2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid has a molecular weight of 454.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-1-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl]-3-propylphenoxy]acetic acid is sourced from PubChem (CID 138614372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).