N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane

C29H34N6O2 — CID 158714036

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane
SMILESC.CN(C)c1nc(NC2CCC(NC(=O)c3cccnc3Oc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C28H30N6O2.CH4/c1-34(2)25-22-11-6-7-13-24(22)32-28(33-25)31-20-16-14-19(15-17-20)30-26(35)23-12-8-18-29-27(23)36-21-9-4-3-5-10-21;/h3-13,18-20H,14-17H2,1-2H3,(H,30,35)(H,31,32,33);1H4
InChIKeyIJBWHLBMNVTKOX-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.67
Rot. Bonds7

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane (PubChem CID 158714036) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane
PubChem CID158714036
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane
SMILESC.CN(C)c1nc(NC2CCC(NC(=O)c3cccnc3Oc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C28H30N6O2.CH4/c1-34(2)25-22-11-6-7-13-24(22)32-28(33-25)31-20-16-14-19(15-17-20)30-26(35)23-12-8-18-29-27(23)36-21-9-4-3-5-10-21;/h3-13,18-20H,14-17H2,1-2H3,(H,30,35)(H,31,32,33);1H4
InChIKeyIJBWHLBMNVTKOX-UHFFFAOYSA-N
XLogP5.67
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane with MolForge

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Related Compounds

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-methylphenoxy)pyridine-3-carboxamide
CID 69477161
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(4-methylbenzoyl)benzamide
CID 10164382
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 162304567
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68955806
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide
CID 70995699
2-(2-bromophenoxy)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 23026734
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 162306900
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;methane
CID 158648688
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612310

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane (CID 158714036) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane is C.CN(C)c1nc(NC2CCC(NC(=O)c3cccnc3Oc3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane?
The InChIKey is IJBWHLBMNVTKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.CH4/c1-34(2)25-22-11-6-7-13-24(22)32-28(33-25)31-20-16-14-19(15-17-20)30-26(35)23-12-8-18-29-27(23)36-21-9-4-3-5-10-21;/h3-13,18-20H,14-17H2,1-2H3,(H,30,35)(H,31,32,33);1H4.
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane has a molecular weight of 498.63 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane is sourced from PubChem (CID 158714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).