2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

C31H30ClN7O3 — CID 70934190

IUPAC2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2cocn2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCOC2)c1=O
InChIInChI=1S/C31H30ClN7O3/c1-19-12-20(27-17-42-18-35-27)2-4-24(19)25-13-21-15-34-31(37-29(21)39(30(25)40)23-6-11-41-16-23)36-22-3-5-28(26(32)14-22)38-9-7-33-8-10-38/h2-5,12-15,17-18,23,33H,6-11,16H2,1H3,(H,34,36,37)
InChIKeyXXEAPLNCOSQVIC-UHFFFAOYSA-N
MW584.08 g/mol
LogP5.19
Rot. Bonds6

About 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934190) has the molecular formula C31H30ClN7O3 and a molecular weight of 584.08 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934190
Molecular FormulaC31H30ClN7O3
Molecular Weight584.08 g/mol
Exact Mass583.21
IUPAC Name2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2cocn2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCOC2)c1=O
InChIInChI=1S/C31H30ClN7O3/c1-19-12-20(27-17-42-18-35-27)2-4-24(19)25-13-21-15-34-31(37-29(21)39(30(25)40)23-6-11-41-16-23)36-22-3-5-28(26(32)14-22)38-9-7-33-8-10-38/h2-5,12-15,17-18,23,33H,6-11,16H2,1H3,(H,34,36,37)
InChIKeyXXEAPLNCOSQVIC-UHFFFAOYSA-N
XLogP5.19
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]-8-(oxolan-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90210733
6-[4-(1-methylimidazol-2-yl)phenyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90210684
2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90210813
6-[2-(1-methylpiperidin-2-yl)phenyl]-8-(oxolan-3-yl)-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934373
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(1-methylpiperidin-4-yl)-2-[[(3R)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 71559274
2-[4-[2-(dimethylamino)ethoxy]anilino]-6-(5-methyl-3,4-dihydro-2H-quinoxalin-1-yl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232510
6-[2-(1-methylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90212988
(3R)-3-[[6-(2-methylphenyl)-7-oxo-8-[(3R)-oxolan-3-yl]pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 68739676
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
6-(2,6-dichlorophenyl)-8-methyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-5-one
CID 118189169
2-(cyclopropylamino)-6-(5-methyl-3,4-dihydro-2H-quinoxalin-1-yl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232783
2-[3-chloro-4-[4-(3-piperazin-1-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-6-fluoro-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10231963

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 70934190) is 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2cocn2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCOC2)c1=O.
What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XXEAPLNCOSQVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3/c1-19-12-20(27-17-42-18-35-27)2-4-24(19)25-13-21-15-34-31(37-29(21)39(30(25)40)23-6-11-41-16-23)36-22-3-5-28(26(32)14-22)38-9-7-33-8-10-38/h2-5,12-15,17-18,23,33H,6-11,16H2,1H3,(H,34,36,37).
What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 584.08 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).