2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C25H26N6O3 — CID 166626802

IUPAC2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESC=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)n3)[nH]c12
InChIInChI=1S/C25H26N6O3/c1-3-21(32)31-12-9-25(10-13-31)15-27-23(33)16-14-19(28-22(16)25)17-8-11-26-24(29-17)30-18-6-4-5-7-20(18)34-2/h3-8,11,14,28H,1,9-10,12-13,15H2,2H3,(H,27,33)(H,26,29,30)
InChIKeyRCLLYPKRFIZQIZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 166626802) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID166626802
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESC=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)n3)[nH]c12
InChIInChI=1S/C25H26N6O3/c1-3-21(32)31-12-9-25(10-13-31)15-27-23(33)16-14-19(28-22(16)25)17-8-11-26-24(29-17)30-18-6-4-5-7-20(18)34-2/h3-8,11,14,28H,1,9-10,12-13,15H2,2H3,(H,27,33)(H,26,29,30)
InChIKeyRCLLYPKRFIZQIZ-UHFFFAOYSA-N
XLogP3.01
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613
N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280162
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280219
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958720
1,5,6,7-Tetrahydro-1-methyl-2-[2-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]-4H-pyrrolo[3,2-c]pyridin-4-one
CID 25210579
2'-[2-(1,3-Benzodioxol-5-Yl)pyrimidin-4-Yl]-5',6'-Dihydrospiro[piperidine-4,7'-Pyrrolo[3,2-C]pyridin]-4'(1'h)-One
CID 53326866
1-Methyl-5-(2-{[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 54759168
N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
Pyrrolo-pyrimidone, 17
CID 135524085

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 166626802) is 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)n3)[nH]c12.
What is the InChIKey of 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is RCLLYPKRFIZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-3-21(32)31-12-9-25(10-13-31)15-27-23(33)16-14-19(28-22(16)25)17-8-11-26-24(29-17)30-18-6-4-5-7-20(18)34-2/h3-8,11,14,28H,1,9-10,12-13,15H2,2H3,(H,27,33)(H,26,29,30).
What are the key properties of 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 458.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 166626802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).