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

C18H17ClFN5O2 — CID 142799802

IUPAC4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCCNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN5O2/c1-2-21-8-14(10-3-4-13(20)12(19)7-10)25-17-16-15(23-9-24-17)11(18(26)27)5-6-22-16/h3-7,9,14,21H,2,8H2,1H3,(H,26,27)(H,23,24,25)/t14-/m1/s1
InChIKeyPEPOBXGGSIHVKH-CQSZACIVSA-N
MW389.82 g/mol
LogP3.28
Rot. Bonds7

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

4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (PubChem CID 142799802) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
PubChem CID142799802
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCCNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN5O2/c1-2-21-8-14(10-3-4-13(20)12(19)7-10)25-17-16-15(23-9-24-17)11(18(26)27)5-6-22-16/h3-7,9,14,21H,2,8H2,1H3,(H,26,27)(H,23,24,25)/t14-/m1/s1
InChIKeyPEPOBXGGSIHVKH-CQSZACIVSA-N
XLogP3.28
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
5-(3-Chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316959
5-(3-Chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319611
5-(3-Chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323574
5-(3-Chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324881
5-(3-Chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324882
5-(3-Chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320898
5-chloro-6-(2-isopropyl-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52941261
3-[(3-Amino-3-oxopropyl)amino]-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664052
5-(3-Chloro-4-fluoroanilino)-3-[2-(dimethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664063
5-(3-Chloro-4-fluoroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664072
5-(3-Chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664093

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (CID 142799802) is 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is CCNC[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-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The InChIKey is PEPOBXGGSIHVKH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-2-21-8-14(10-3-4-13(20)12(19)7-10)25-17-16-15(23-9-24-17)11(18(26)27)5-6-22-16/h3-7,9,14,21H,2,8H2,1H3,(H,26,27)(H,23,24,25)/t14-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
4-[[(1S)-1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid has a molecular weight of 389.82 g/mol, XLogP of 3.28, 7 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-(ethylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 142799802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).