3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid

C25H17ClN4O3 — CID 164515289

IUPAC3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid
SMILESN#Cc1cc2c(=O)n(C[C@@H]3C[C@H]3c3ccc(Cl)cc3-c3cccc(C(=O)O)c3)cnc2cn1
InChIInChI=1S/C25H17ClN4O3/c26-17-4-5-19(21(8-17)14-2-1-3-15(6-14)25(32)33)20-7-16(20)12-30-13-29-23-11-28-18(10-27)9-22(23)24(30)31/h1-6,8-9,11,13,16,20H,7,12H2,(H,32,33)/t16-,20+/m0/s1
InChIKeyFUPVTTJWEVLJQB-OXJNMPFZSA-N
MW456.89 g/mol
LogP4.49
Rot. Bonds5

About 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid

3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid (PubChem CID 164515289) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid
PubChem CID164515289
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC Name3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid
SMILESN#Cc1cc2c(=O)n(C[C@@H]3C[C@H]3c3ccc(Cl)cc3-c3cccc(C(=O)O)c3)cnc2cn1
InChIInChI=1S/C25H17ClN4O3/c26-17-4-5-19(21(8-17)14-2-1-3-15(6-14)25(32)33)20-7-16(20)12-30-13-29-23-11-28-18(10-27)9-22(23)24(30)31/h1-6,8-9,11,13,16,20H,7,12H2,(H,32,33)/t16-,20+/m0/s1
InChIKeyFUPVTTJWEVLJQB-OXJNMPFZSA-N
XLogP4.49
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid with MolForge

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Related Compounds

3-[5-chloro-2-[2-(6-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515318
3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
CID 164514035
3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515377
3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
CID 164514027
3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515317
6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid
CID 164711524
2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 24622682
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 22482135
3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
CID 134401341
4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22482181
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid (CID 164515289) is 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid is N#Cc1cc2c(=O)n(C[C@@H]3C[C@H]3c3ccc(Cl)cc3-c3cccc(C(=O)O)c3)cnc2cn1.
What is the InChIKey of 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid?
The InChIKey is FUPVTTJWEVLJQB-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-17-4-5-19(21(8-17)14-2-1-3-15(6-14)25(32)33)20-7-16(20)12-30-13-29-23-11-28-18(10-27)9-22(23)24(30)31/h1-6,8-9,11,13,16,20H,7,12H2,(H,32,33)/t16-,20+/m0/s1.
What are the key properties of 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid?
3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid has a molecular weight of 456.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid is sourced from PubChem (CID 164515289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).