2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C26H26N6O3 — CID 86620190

IUPAC2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN)cc3)ncc2c1=O
InChIInChI=1S/C26H26N6O3/c1-35-31-25(34)22-15-32(20-10-7-17-3-2-4-18(17)13-20)24-21(23(22)33)14-28-26(30-24)29-19-8-5-16(6-9-19)11-12-27/h5-10,13-15H,2-4,11-12,27H2,1H3,(H,31,34)(H,28,29,30)
InChIKeyKSNIAVGXOUJQGW-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 86620190) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID86620190
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN)cc3)ncc2c1=O
InChIInChI=1S/C26H26N6O3/c1-35-31-25(34)22-15-32(20-10-7-17-3-2-4-18(17)13-20)24-21(23(22)33)14-28-26(30-24)29-19-8-5-16(6-9-19)11-12-27/h5-10,13-15H,2-4,11-12,27H2,1H3,(H,31,34)(H,28,29,30)
InChIKeyKSNIAVGXOUJQGW-UHFFFAOYSA-N
XLogP2.81
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724160
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
4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzenesulfinic acid
CID 89270255
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-(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
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-ethylpiperidin-4-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 24784165
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-(2-methoxyethyl)-5-oxo-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-5-oxo-2-[4-(2-pyrrolidin-1-ylethyl)anilino]-N-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 159204162
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 59724020

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN)cc3)ncc2c1=O.
What is the InChIKey of 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KSNIAVGXOUJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-35-31-25(34)22-15-32(20-10-7-17-3-2-4-18(17)13-20)24-21(23(22)33)14-28-26(30-24)29-19-8-5-16(6-9-19)11-12-27/h5-10,13-15H,2-4,11-12,27H2,1H3,(H,31,34)(H,28,29,30).
What are the key properties of 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 86620190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).