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

C26H34N6O — CID 151045981

IUPAC1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
SMILESCC(C)C1CCN(c2ccc(NC(=O)NC3(c4ccnc(C#N)n4)CCCCC3)cc2)CC1
InChIInChI=1S/C26H34N6O/c1-19(2)20-11-16-32(17-12-20)22-8-6-21(7-9-22)29-25(33)31-26(13-4-3-5-14-26)23-10-15-28-24(18-27)30-23/h6-10,15,19-20H,3-5,11-14,16-17H2,1-2H3,(H2,29,31,33)
InChIKeyMDCBDJXKOPVBJQ-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.20
Rot. Bonds5

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

1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea (PubChem CID 151045981) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
PubChem CID151045981
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea
SMILESCC(C)C1CCN(c2ccc(NC(=O)NC3(c4ccnc(C#N)n4)CCCCC3)cc2)CC1
InChIInChI=1S/C26H34N6O/c1-19(2)20-11-16-32(17-12-20)22-8-6-21(7-9-22)29-25(33)31-26(13-4-3-5-14-26)23-10-15-28-24(18-27)30-23/h6-10,15,19-20H,3-5,11-14,16-17H2,1-2H3,(H2,29,31,33)
InChIKeyMDCBDJXKOPVBJQ-UHFFFAOYSA-N
XLogP5.20
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 139535406
1-[4-[4-(4-acetylpiperazin-1-yl)phenyl]phenyl]-3-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]urea
CID 150847256
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
1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea
CID 67638227
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
2-(2-ethylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109312527
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078164
N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 55856932
1-(4-piperidin-1-ylphenyl)-3-pyridin-4-ylurea
CID 110706498
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
4-[4-(1-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 63594687

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea (CID 151045981) is 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea is CC(C)C1CCN(c2ccc(NC(=O)NC3(c4ccnc(C#N)n4)CCCCC3)cc2)CC1.
What is the InChIKey of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea?
The InChIKey is MDCBDJXKOPVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-19(2)20-11-16-32(17-12-20)22-8-6-21(7-9-22)29-25(33)31-26(13-4-3-5-14-26)23-10-15-28-24(18-27)30-23/h6-10,15,19-20H,3-5,11-14,16-17H2,1-2H3,(H2,29,31,33).
What are the key properties of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea?
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea has a molecular weight of 446.60 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 151045981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).