4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C24H24ClN5O — CID 141205764

IUPAC4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C24H24ClN5O/c1-16-12-18(15-26)13-17(2)23(16)31-22-6-9-27-24(29-22)28-20-7-10-30(11-8-20)21-5-3-4-19(25)14-21/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H,27,28,29)
InChIKeyRPHYYKLFMCLJFD-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.49
Rot. Bonds5

About 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 141205764) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID141205764
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C24H24ClN5O/c1-16-12-18(15-26)13-17(2)23(16)31-22-6-9-27-24(29-22)28-20-7-10-30(11-8-20)21-5-3-4-19(25)14-21/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H,27,28,29)
InChIKeyRPHYYKLFMCLJFD-UHFFFAOYSA-N
XLogP5.49
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428
4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24958408
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 67338940
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903543
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
CID 67338943
3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 24959128
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 52950108
6-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 133286804
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
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 141205764) is 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is RPHYYKLFMCLJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-16-12-18(15-26)13-17(2)23(16)31-22-6-9-27-24(29-22)28-20-7-10-30(11-8-20)21-5-3-4-19(25)14-21/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 433.94 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 141205764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).