N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

C33H42N8O2 — CID 171559336

IUPACN-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)ncc3C)CC2)cc1
InChIInChI=1S/C33H42N8O2/c1-24-23-34-32(35-27-9-11-29(12-10-27)39-17-13-30(14-18-39)38-15-3-4-16-38)37-31(24)40-19-21-41(22-20-40)33(43)36-28-7-5-26(6-8-28)25(2)42/h5-12,23,30H,3-4,13-22H2,1-2H3,(H,36,43)(H,34,35,37)
InChIKeyPPSADYIKKQYAFP-UHFFFAOYSA-N
MW582.75 g/mol
LogP5.15
Rot. Bonds7

About N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 171559336) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID171559336
Molecular FormulaC33H42N8O2
Molecular Weight582.75 g/mol
Exact Mass582.34
IUPAC NameN-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)ncc3C)CC2)cc1
InChIInChI=1S/C33H42N8O2/c1-24-23-34-32(35-27-9-11-29(12-10-27)39-17-13-30(14-18-39)38-15-3-4-16-38)37-31(24)40-19-21-41(22-20-40)33(43)36-28-7-5-26(6-8-28)25(2)42/h5-12,23,30H,3-4,13-22H2,1-2H3,(H,36,43)(H,34,35,37)
InChIKeyPPSADYIKKQYAFP-UHFFFAOYSA-N
XLogP5.15
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559329
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
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1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167680861
N-(4-acetylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86920409
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175046339
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
4-(4-acetylphenyl)-N-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 118770158
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (CID 171559336) is N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)ncc3C)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is PPSADYIKKQYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-24-23-34-32(35-27-9-11-29(12-10-27)39-17-13-30(14-18-39)38-15-3-4-16-38)37-31(24)40-19-21-41(22-20-40)33(43)36-28-7-5-26(6-8-28)25(2)42/h5-12,23,30H,3-4,13-22H2,1-2H3,(H,36,43)(H,34,35,37).
What are the key properties of N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 171559336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).