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

C17H16ClN5O2 — CID 142799780

IUPAC4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN5O2/c1-19-8-13(10-3-2-4-11(18)7-10)23-16-15-14(21-9-22-16)12(17(24)25)5-6-20-15/h2-7,9,13,19H,8H2,1H3,(H,24,25)(H,21,22,23)/t13-/m1/s1
InChIKeyBKSMIUACBVFIME-CYBMUJFWSA-N
MW357.80 g/mol
LogP2.75
Rot. Bonds6

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

4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (PubChem CID 142799780) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
PubChem CID142799780
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid
SMILESCNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN5O2/c1-19-8-13(10-3-2-4-11(18)7-10)23-16-15-14(21-9-22-16)12(17(24)25)5-6-20-15/h2-7,9,13,19H,8H2,1H3,(H,24,25)(H,21,22,23)/t13-/m1/s1
InChIKeyBKSMIUACBVFIME-CYBMUJFWSA-N
XLogP2.75
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
5-(3-Chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
CID 50942730
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
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-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958
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
3-Amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320897
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid (CID 142799780) is 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is CNC[C@@H](Nc1ncnc2c(C(=O)O)ccnc12)c1cccc(Cl)c1.
What is the InChIKey of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
The InChIKey is BKSMIUACBVFIME-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-19-8-13(10-3-2-4-11(18)7-10)23-16-15-14(21-9-22-16)12(17(24)25)5-6-20-15/h2-7,9,13,19H,8H2,1H3,(H,24,25)(H,21,22,23)/t13-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid?
4-[[(1S)-1-(3-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid has a molecular weight of 357.80 g/mol, XLogP of 2.75, 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-chlorophenyl)-2-(methylamino)ethyl]amino]pyrido[3,2-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 142799780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).