4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide

C26H25N7O2 — CID 170855591

IUPAC4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1C(N)=O
InChIInChI=1S/C26H25N7O2/c1-16-10-19(14-28)11-17(2)23(16)35-25-22(24(29)34)15-30-26(32-25)31-20-6-8-33(9-7-20)21-5-3-4-18(12-21)13-27/h3-5,10-12,15,20H,6-9H2,1-2H3,(H2,29,34)(H,30,31,32)
InChIKeyFYICXIOCHQJGDV-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.81
Rot. Bonds6

About 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide

4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 170855591) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID170855591
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1C(N)=O
InChIInChI=1S/C26H25N7O2/c1-16-10-19(14-28)11-17(2)23(16)35-25-22(24(29)34)15-30-26(32-25)31-20-6-8-33(9-7-20)21-5-3-4-18(12-21)13-27/h3-5,10-12,15,20H,6-9H2,1-2H3,(H2,29,34)(H,30,31,32)
InChIKeyFYICXIOCHQJGDV-UHFFFAOYSA-N
XLogP3.81
TPSA140.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24958408
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 52950108
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]benzamide;4-[[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 161403933
N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
CID 67338943
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 67338940
4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 141205764
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 170855591) is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1C(N)=O.
What is the InChIKey of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is FYICXIOCHQJGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-16-10-19(14-28)11-17(2)23(16)35-25-22(24(29)34)15-30-26(32-25)31-20-6-8-33(9-7-20)21-5-3-4-18(12-21)13-27/h3-5,10-12,15,20H,6-9H2,1-2H3,(H2,29,34)(H,30,31,32).
What are the key properties of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170855591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).