2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C22H18ClFN6O2 — CID 71096320

IUPAC2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESNCCc1ccc(Nc2ncc3c(=O)c(C(N)=O)cn(-c4ccc(F)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C22H18ClFN6O2/c23-17-9-14(5-6-18(17)24)30-11-16(20(26)32)19(31)15-10-27-22(29-21(15)30)28-13-3-1-12(2-4-13)7-8-25/h1-6,9-11H,7-8,25H2,(H2,26,32)(H,27,28,29)
InChIKeyLQGPMMBTFTWJBT-UHFFFAOYSA-N
MW452.88 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 71096320) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID71096320
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESNCCc1ccc(Nc2ncc3c(=O)c(C(N)=O)cn(-c4ccc(F)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C22H18ClFN6O2/c23-17-9-14(5-6-18(17)24)30-11-16(20(26)32)19(31)15-10-27-22(29-21(15)30)28-13-3-1-12(2-4-13)7-8-25/h1-6,9-11H,7-8,25H2,(H2,26,32)(H,27,28,29)
InChIKeyLQGPMMBTFTWJBT-UHFFFAOYSA-N
XLogP2.92
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide 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

2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86620190
2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-6-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidin-5-one
CID 71096321
8-(4-ethylphenyl)-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 71096353
8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 141171388
ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 69099129
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
CID 25222985
2-[4-[2-(4-acetylpiperazin-1-yl)ethyl]anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724000
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59723987
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[3-(methanesulfonamido)-3-oxopropyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724136
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69182393
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724160
8-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2-[4-(2-hydroxyethyl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 71096320) is 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is NCCc1ccc(Nc2ncc3c(=O)c(C(N)=O)cn(-c4ccc(F)c(Cl)c4)c3n2)cc1.
What is the InChIKey of 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LQGPMMBTFTWJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-17-9-14(5-6-18(17)24)30-11-16(20(26)32)19(31)15-10-27-22(29-21(15)30)28-13-3-1-12(2-4-13)7-8-25/h1-6,9-11H,7-8,25H2,(H2,26,32)(H,27,28,29).
What are the key properties of 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 452.88 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)anilino]-8-(3-chloro-4-fluorophenyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71096320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).