N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

C25H22N8O3 — CID 151822131

IUPACN-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2c(=O)c(C#N)cc3cnc(Nc4cnn(C5CCOC5)c4)nc32)c1
InChIInChI=1S/C25H22N8O3/c1-2-22(34)29-19-5-3-4-16(8-19)13-32-23-18(9-17(10-26)24(32)35)11-27-25(31-23)30-20-12-28-33(14-20)21-6-7-36-15-21/h2-5,8-9,11-12,14,21H,1,6-7,13,15H2,(H,29,34)(H,27,30,31)
InChIKeySCVWCHXLBZBCLS-UHFFFAOYSA-N
MW482.50 g/mol
LogP2.74
Rot. Bonds7

About N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (PubChem CID 151822131) has the molecular formula C25H22N8O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
PubChem CID151822131
Molecular FormulaC25H22N8O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC NameN-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2c(=O)c(C#N)cc3cnc(Nc4cnn(C5CCOC5)c4)nc32)c1
InChIInChI=1S/C25H22N8O3/c1-2-22(34)29-19-5-3-4-16(8-19)13-32-23-18(9-17(10-26)24(32)35)11-27-25(31-23)30-20-12-28-33(14-20)21-6-7-36-15-21/h2-5,8-9,11-12,14,21H,1,6-7,13,15H2,(H,29,34)(H,27,30,31)
InChIKeySCVWCHXLBZBCLS-UHFFFAOYSA-N
XLogP2.74
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
8-cyclopentyl-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458739
N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 130313805
N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]furan-2-carboxamide
CID 97428071
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
(E)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-3-phenylprop-2-enamide
CID 71810092
[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483642
3-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]benzamide
CID 97428025
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (CID 151822131) is N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2c(=O)c(C#N)cc3cnc(Nc4cnn(C5CCOC5)c4)nc32)c1.
What is the InChIKey of N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is SCVWCHXLBZBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O3/c1-2-22(34)29-19-5-3-4-16(8-19)13-32-23-18(9-17(10-26)24(32)35)11-27-25(31-23)30-20-12-28-33(14-20)21-6-7-36-15-21/h2-5,8-9,11-12,14,21H,1,6-7,13,15H2,(H,29,34)(H,27,30,31).
What are the key properties of N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 482.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-cyano-7-oxo-2-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 151822131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).