4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C22H25FN8O2 — CID 176858309

IUPAC4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCNCC2C)nc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C22H25FN8O2/c1-13-9-25-7-8-31(13)22-28-12-16(21(32)24-2)20(30-22)29-17-6-4-5-15(18(17)33-3)19-26-10-14(23)11-27-19/h4-6,10-13,25H,7-9H2,1-3H3,(H,24,32)(H,28,29,30)
InChIKeyOOJHWJGBDIYHOM-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.98
Rot. Bonds6

About 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide

4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 176858309) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID176858309
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCNCC2C)nc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C22H25FN8O2/c1-13-9-25-7-8-31(13)22-28-12-16(21(32)24-2)20(30-22)29-17-6-4-5-15(18(17)33-3)19-26-10-14(23)11-27-19/h4-6,10-13,25H,7-9H2,1-3H3,(H,24,32)(H,28,29,30)
InChIKeyOOJHWJGBDIYHOM-UHFFFAOYSA-N
XLogP1.98
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide 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

4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide
CID 175957147
2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 176858344
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 176858297
6-[(5-cyano-1-methylpyrazol-3-yl)amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166492849
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437014
N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 166021939
3-fluoro-N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 167179068
N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide;hydrochloride
CID 170561549
4-methoxy-2-(2-methylpiperazin-1-yl)pyrimidine
CID 62672840
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
4-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153927

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 176858309) is 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CNC(=O)c1cnc(N2CCNCC2C)nc1Nc1cccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is OOJHWJGBDIYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-13-9-25-7-8-31(13)22-28-12-16(21(32)24-2)20(30-22)29-17-6-4-5-15(18(17)33-3)19-26-10-14(23)11-27-19/h4-6,10-13,25H,7-9H2,1-3H3,(H,24,32)(H,28,29,30).
What are the key properties of 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176858309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).