1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea

C30H33N7O2 — CID 150847256

IUPAC1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea
SMILESCC(=O)N1CCN(c2ccc(-c3ccc(NC(=O)NC4(c5ccnc(C#N)n5)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C30H33N7O2/c1-22(38)36-17-19-37(20-18-36)26-11-7-24(8-12-26)23-5-9-25(10-6-23)33-29(39)35-30(14-3-2-4-15-30)27-13-16-32-28(21-31)34-27/h5-13,16H,2-4,14-15,17-20H2,1H3,(H2,33,35,39)
InChIKeyKPGPXXRAYKEFQH-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.66
Rot. Bonds5

About 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea

1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea (PubChem CID 150847256) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea
PubChem CID150847256
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea
SMILESCC(=O)N1CCN(c2ccc(-c3ccc(NC(=O)NC4(c5ccnc(C#N)n5)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C30H33N7O2/c1-22(38)36-17-19-37(20-18-36)26-11-7-24(8-12-26)23-5-9-25(10-6-23)33-29(39)35-30(14-3-2-4-15-30)27-13-16-32-28(21-31)34-27/h5-13,16H,2-4,14-15,17-20H2,1H3,(H2,33,35,39)
InChIKeyKPGPXXRAYKEFQH-UHFFFAOYSA-N
XLogP4.66
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea with MolForge

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Related Compounds

1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
CID 151045981
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 139535406
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-methylphenyl)urea
CID 139535355
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-phenylurea
CID 139535233
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(3,4-dimethylphenyl)urea
CID 139535351
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 139535271
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-(4-phenoxyphenyl)urea
CID 150515744
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
CID 151422028
2-cyano-4-[1-[[4-[4-[(sulfinoamino)methyl]phenyl]-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]pyrimidine
CID 174224932
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
(4-fluorophenyl)methyl N-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamate
CID 153348294

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea?
The IUPAC name of 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea (CID 150847256) is 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea?
The canonical SMILES for 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea is CC(=O)N1CCN(c2ccc(-c3ccc(NC(=O)NC4(c5ccnc(C#N)n5)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea?
The InChIKey is KPGPXXRAYKEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-22(38)36-17-19-37(20-18-36)26-11-7-24(8-12-26)23-5-9-25(10-6-23)33-29(39)35-30(14-3-2-4-15-30)27-13-16-32-28(21-31)34-27/h5-13,16H,2-4,14-15,17-20H2,1H3,(H2,33,35,39).
What are the key properties of 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea?
1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea has a molecular weight of 523.64 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea is sourced from PubChem (CID 150847256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).