N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C31H28N8O2 — CID 44629319

IUPACN-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESCN(C)Cc1ccc(Nc2ncc3cc(C#CCNC(=O)c4cccn(Cc5cccnc5)c4=O)cnc3n2)cc1
InChIInChI=1S/C31H28N8O2/c1-38(2)20-22-9-11-26(12-10-22)36-31-35-19-25-16-23(18-34-28(25)37-31)6-4-14-33-29(40)27-8-5-15-39(30(27)41)21-24-7-3-13-32-17-24/h3,5,7-13,15-19H,14,20-21H2,1-2H3,(H,33,40)(H,34,35,36,37)
InChIKeyMANCDGCTQMNXCD-UHFFFAOYSA-N
MW544.62 g/mol
LogP3.22
Rot. Bonds8

About N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide

N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 44629319) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID44629319
Molecular FormulaC31H28N8O2
Molecular Weight544.62 g/mol
Exact Mass544.23
IUPAC NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESCN(C)Cc1ccc(Nc2ncc3cc(C#CCNC(=O)c4cccn(Cc5cccnc5)c4=O)cnc3n2)cc1
InChIInChI=1S/C31H28N8O2/c1-38(2)20-22-9-11-26(12-10-22)36-31-35-19-25-16-23(18-34-28(25)37-31)6-4-14-33-29(40)27-8-5-15-39(30(27)41)21-24-7-3-13-32-17-24/h3,5,7-13,15-19H,14,20-21H2,1-2H3,(H,33,40)(H,34,35,36,37)
InChIKeyMANCDGCTQMNXCD-UHFFFAOYSA-N
XLogP3.22
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide 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-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 44629319) is N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide is CN(C)Cc1ccc(Nc2ncc3cc(C#CCNC(=O)c4cccn(Cc5cccnc5)c4=O)cnc3n2)cc1.
What is the InChIKey of N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is MANCDGCTQMNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-38(2)20-22-9-11-26(12-10-22)36-31-35-19-25-16-23(18-34-28(25)37-31)6-4-14-33-29(40)27-8-5-15-39(30(27)41)21-24-7-3-13-32-17-24/h3,5,7-13,15-19H,14,20-21H2,1-2H3,(H,33,40)(H,34,35,36,37).
What are the key properties of N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(dimethylamino)methyl]anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 44629319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).