1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea

C25H29N7O — CID 69475566

IUPAC1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)Nc3cccc(C#N)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H29N7O/c1-32(2)23-21-8-3-4-9-22(21)30-24(31-23)28-19-12-10-17(11-13-19)16-27-25(33)29-20-7-5-6-18(14-20)15-26/h3-9,14,17,19H,10-13,16H2,1-2H3,(H2,27,29,33)(H,28,30,31)
InChIKeyPVLCEHPPWSVFRW-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.36
Rot. Bonds6

About 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea

1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea (PubChem CID 69475566) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
PubChem CID69475566
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)Nc3cccc(C#N)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H29N7O/c1-32(2)23-21-8-3-4-9-22(21)30-24(31-23)28-19-12-10-17(11-13-19)16-27-25(33)29-20-7-5-6-18(14-20)15-26/h3-9,14,17,19H,10-13,16H2,1-2H3,(H2,27,29,33)(H,28,30,31)
InChIKeyPVLCEHPPWSVFRW-UHFFFAOYSA-N
XLogP4.36
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea
CID 69479097
1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69473453
1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68957723
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68885911
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 69476095
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide
CID 68883218
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
CID 87613405

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea (CID 69475566) is 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea is CN(C)c1nc(NC2CCC(CNC(=O)Nc3cccc(C#N)c3)CC2)nc2ccccc12.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The InChIKey is PVLCEHPPWSVFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-32(2)23-21-8-3-4-9-22(21)30-24(31-23)28-19-12-10-17(11-13-19)16-27-25(33)29-20-7-5-6-18(14-20)15-26/h3-9,14,17,19H,10-13,16H2,1-2H3,(H2,27,29,33)(H,28,30,31).
What are the key properties of 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea has a molecular weight of 443.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea is sourced from PubChem (CID 69475566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).