N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

C23H23N7O3 — CID 151171491

IUPACN-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCOC)c4)nc32)c1
InChIInChI=1S/C23H23N7O3/c1-3-20(31)26-18-6-4-5-16(11-18)14-30-21(32)8-7-17-12-24-23(28-22(17)30)27-19-13-25-29(15-19)9-10-33-2/h3-8,11-13,15H,1,9-10,14H2,2H3,(H,26,31)(H,24,27,28)
InChIKeyNCJJDVHINLNCBC-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.55
Rot. Bonds9

About N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (PubChem CID 151171491) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
PubChem CID151171491
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC NameN-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCOC)c4)nc32)c1
InChIInChI=1S/C23H23N7O3/c1-3-20(31)26-18-6-4-5-16(11-18)14-30-21(32)8-7-17-12-24-23(28-22(17)30)27-19-13-25-29(15-19)9-10-33-2/h3-8,11-13,15H,1,9-10,14H2,2H3,(H,26,31)(H,24,27,28)
InChIKeyNCJJDVHINLNCBC-UHFFFAOYSA-N
XLogP2.55
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (CID 151171491) is N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCOC)c4)nc32)c1.
What is the InChIKey of N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is NCJJDVHINLNCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-20(31)26-18-6-4-5-16(11-18)14-30-21(32)8-7-17-12-24-23(28-22(17)30)27-19-13-25-29(15-19)9-10-33-2/h3-8,11-13,15H,1,9-10,14H2,2H3,(H,26,31)(H,24,27,28).
What are the key properties of N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 445.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 151171491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).