N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide

C25H28N6O2 — CID 69102663

IUPACN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N(C)C(=O)C4CCNCC4)c3)n2)cc1
InChIInChI=1S/C25H28N6O2/c1-17(32)28-20-8-6-18(7-9-20)23-12-15-27-25(30-23)29-21-4-3-5-22(16-21)31(2)24(33)19-10-13-26-14-11-19/h3-9,12,15-16,19,26H,10-11,13-14H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyCPUNFDIBEPLJSG-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.81
Rot. Bonds6

About N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide

N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 69102663) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide
PubChem CID69102663
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N(C)C(=O)C4CCNCC4)c3)n2)cc1
InChIInChI=1S/C25H28N6O2/c1-17(32)28-20-8-6-18(7-9-20)23-12-15-27-25(30-23)29-21-4-3-5-22(16-21)31(2)24(33)19-10-13-26-14-11-19/h3-9,12,15-16,19,26H,10-11,13-14H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyCPUNFDIBEPLJSG-UHFFFAOYSA-N
XLogP3.81
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
CID 69192460
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
CID 24877441
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136
N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 67450594
N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 143520723
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide
CID 141186023
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
N-[4-(3-propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 67451522
N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
CID 118427708
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide (CID 69102663) is N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide is CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N(C)C(=O)C4CCNCC4)c3)n2)cc1.
What is the InChIKey of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is CPUNFDIBEPLJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17(32)28-20-8-6-18(7-9-20)23-12-15-27-25(30-23)29-21-4-3-5-22(16-21)31(2)24(33)19-10-13-26-14-11-19/h3-9,12,15-16,19,26H,10-11,13-14H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide?
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 69102663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).