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

C17H15ClFN5O2 — CID 142799803

IUPAC4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFN5O2/c1-20-7-13(9-2-3-12(19)11(18)6-9)24-16-15-14(22-8-23-16)10(17(25)26)4-5-21-15/h2-6,8,13,20H,7H2,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyWNEKAMLRXXXCDN-CYBMUJFWSA-N
MW375.79 g/mol
LogP2.89
Rot. Bonds6

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

4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (PubChem CID 142799803) has the molecular formula C17H15ClFN5O2 and a molecular weight of 375.79 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
PubChem CID142799803
Molecular FormulaC17H15ClFN5O2
Molecular Weight375.79 g/mol
Exact Mass375.09
IUPAC Name4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFN5O2/c1-20-7-13(9-2-3-12(19)11(18)6-9)24-16-15-14(22-8-23-16)10(17(25)26)4-5-21-15/h2-6,8,13,20H,7H2,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyWNEKAMLRXXXCDN-CYBMUJFWSA-N
XLogP2.89
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (CID 142799803) is 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is CNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The InChIKey is WNEKAMLRXXXCDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15ClFN5O2/c1-20-7-13(9-2-3-12(19)11(18)6-9)24-16-15-14(22-8-23-16)10(17(25)26)4-5-21-15/h2-6,8,13,20H,7H2,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid has a molecular weight of 375.79 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 142799803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).