2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid

C27H28FN5O3 — CID 11576765

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
SMILESCOc1ccc(C)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccncc2C1CC(=O)O
InChIInChI=1S/C27H28FN5O3/c1-18-3-8-25(36-2)24(15-18)33-23(16-26(34)35)21-17-29-10-9-22(21)30-27(33)32-13-11-31(12-14-32)20-6-4-19(28)5-7-20/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,35)
InChIKeyHUKJDYOUTWGZAD-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.38
Rot. Bonds5

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid (PubChem CID 11576765) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
PubChem CID11576765
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
SMILESCOc1ccc(C)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccncc2C1CC(=O)O
InChIInChI=1S/C27H28FN5O3/c1-18-3-8-25(36-2)24(15-18)33-23(16-26(34)35)21-17-29-10-9-22(21)30-27(33)32-13-11-31(12-14-32)20-6-4-19(28)5-7-20/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,35)
InChIKeyHUKJDYOUTWGZAD-UHFFFAOYSA-N
XLogP4.38
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993535
methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
CID 58824046
2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid
CID 147233299
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
CID 138720521
2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
CID 142284616
2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
CID 175827916
CID 175827916
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid (CID 11576765) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid is COc1ccc(C)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2ccncc2C1CC(=O)O.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid?
The InChIKey is HUKJDYOUTWGZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-18-3-8-25(36-2)24(15-18)33-23(16-26(34)35)21-17-29-10-9-22(21)30-27(33)32-13-11-31(12-14-32)20-6-4-19(28)5-7-20/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid has a molecular weight of 489.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 11576765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).