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

C25H33N7O — CID 139535406

IUPAC1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
SMILESCN(C)C1CCN(c2ccc(NC(=O)NC3(c4ccnc(C#N)n4)CCCCC3)cc2)CC1
InChIInChI=1S/C25H33N7O/c1-31(2)20-11-16-32(17-12-20)21-8-6-19(7-9-21)28-24(33)30-25(13-4-3-5-14-25)22-10-15-27-23(18-26)29-22/h6-10,15,20H,3-5,11-14,16-17H2,1-2H3,(H2,28,30,33)
InChIKeyJCSIBTUEFJIBFI-UHFFFAOYSA-N
MW447.59 g/mol
LogP3.86
Rot. Bonds5

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

1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea (PubChem CID 139535406) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
PubChem CID139535406
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
SMILESCN(C)C1CCN(c2ccc(NC(=O)NC3(c4ccnc(C#N)n4)CCCCC3)cc2)CC1
InChIInChI=1S/C25H33N7O/c1-31(2)20-11-16-32(17-12-20)21-8-6-19(7-9-21)28-24(33)30-25(13-4-3-5-14-25)22-10-15-27-23(18-26)29-22/h6-10,15,20H,3-5,11-14,16-17H2,1-2H3,(H2,28,30,33)
InChIKeyJCSIBTUEFJIBFI-UHFFFAOYSA-N
XLogP3.86
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[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-quinoxalin-6-ylurea
CID 139535363
1-[1-(2-cyanopyrimidin-4-yl)cyclopentyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
CID 151422028
2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
CID 168543439
3-(dimethylamino)-N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]propanamide
CID 143632733
1-amino-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]cyclopentane-1-carboxamide;trihydrochloride
CID 119903665
1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea
CID 67638227
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
CID 161481622
1-(4-piperidin-1-ylphenyl)-3-pyridin-4-ylurea
CID 110706498
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585548

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
The IUPAC name of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea (CID 139535406) is 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea is CN(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-(dimethylamino)piperidin-1-yl]phenyl]urea?
The InChIKey is JCSIBTUEFJIBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-31(2)20-11-16-32(17-12-20)21-8-6-19(7-9-21)28-24(33)30-25(13-4-3-5-14-25)22-10-15-27-23(18-26)29-22/h6-10,15,20H,3-5,11-14,16-17H2,1-2H3,(H2,28,30,33).
What are the key properties of 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea?
1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea has a molecular weight of 447.59 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea is sourced from PubChem (CID 139535406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).