N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide

C25H29N7O2 — CID 22594093

IUPACN-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESC=CCN(C)c1nccc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)n1
InChIInChI=1S/C25H29N7O2/c1-4-11-31(3)25-27-10-8-22(30-25)29-21-17-20(6-5-18(21)2)28-24(33)19-7-9-26-23(16-19)32-12-14-34-15-13-32/h4-10,16-17H,1,11-15H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyYGWCRRQSSZYPEK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.63
Rot. Bonds8

About N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide

N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 22594093) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID22594093
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESC=CCN(C)c1nccc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)n1
InChIInChI=1S/C25H29N7O2/c1-4-11-31(3)25-27-10-8-22(30-25)29-21-17-20(6-5-18(21)2)28-24(33)19-7-9-26-23(16-19)32-12-14-34-15-13-32/h4-10,16-17H,1,11-15H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyYGWCRRQSSZYPEK-UHFFFAOYSA-N
XLogP3.63
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-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-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 22594093) is N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide is C=CCN(C)c1nccc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)n1.
What is the InChIKey of N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is YGWCRRQSSZYPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-4-11-31(3)25-27-10-8-22(30-25)29-21-17-20(6-5-18(21)2)28-24(33)19-7-9-26-23(16-19)32-12-14-34-15-13-32/h4-10,16-17H,1,11-15H2,2-3H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-[methyl(prop-2-enyl)amino]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 22594093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).