4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid

C16H12ClFN4O2 — CID 175076367

IUPAC4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESC[C@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN4O2/c1-8(9-2-3-12(18)11(17)6-9)22-15-14-13(20-7-21-15)10(16(23)24)4-5-19-14/h2-8H,1H3,(H,23,24)(H,20,21,22)/t8-/m0/s1
InChIKeyQPPSDODPIAEJNU-QMMMGPOBSA-N
MW346.75 g/mol
LogP3.69
Rot. Bonds4

About 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid

4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (PubChem CID 175076367) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
PubChem CID175076367
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESC[C@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN4O2/c1-8(9-2-3-12(18)11(17)6-9)22-15-14-13(20-7-21-15)10(16(23)24)4-5-19-14/h2-8H,1H3,(H,23,24)(H,20,21,22)/t8-/m0/s1
InChIKeyQPPSDODPIAEJNU-QMMMGPOBSA-N
XLogP3.69
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid with MolForge

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Related Compounds

4-[[(1S)-2-(ethylamino)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 142799784
4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 142799797
4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
CID 161327340
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
3-fluoro-2-[1-(4-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 105382448
N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-methylsulfonylpyridin-3-amine
CID 43675151
[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133298672
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43139536
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-4-fluorobenzamide
CID 43700812

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (CID 175076367) is 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is C[C@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The InChIKey is QPPSDODPIAEJNU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-8(9-2-3-12(18)11(17)6-9)22-15-14-13(20-7-21-15)10(16(23)24)4-5-19-14/h2-8H,1H3,(H,23,24)(H,20,21,22)/t8-/m0/s1.
What are the key properties of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid has a molecular weight of 346.75 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 175076367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).