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

C25H22BrClN6O — CID 67338940

IUPAC4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cc(Cl)cc(C#N)c3)CC2)ncc1Br
InChIInChI=1S/C25H22BrClN6O/c1-15-7-17(12-28)8-16(2)23(15)34-24-22(26)14-30-25(32-24)31-20-3-5-33(6-4-20)21-10-18(13-29)9-19(27)11-21/h7-11,14,20H,3-6H2,1-2H3,(H,30,31,32)
InChIKeyLMGCZTLWBKOGGC-UHFFFAOYSA-N
MW537.85 g/mol
LogP6.13
Rot. Bonds5

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

4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 67338940) has the molecular formula C25H22BrClN6O and a molecular weight of 537.85 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID67338940
Molecular FormulaC25H22BrClN6O
Molecular Weight537.85 g/mol
Exact Mass536.07
IUPAC Name4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cc(Cl)cc(C#N)c3)CC2)ncc1Br
InChIInChI=1S/C25H22BrClN6O/c1-15-7-17(12-28)8-16(2)23(15)34-24-22(26)14-30-25(32-24)31-20-3-5-33(6-4-20)21-10-18(13-29)9-19(27)11-21/h7-11,14,20H,3-6H2,1-2H3,(H,30,31,32)
InChIKeyLMGCZTLWBKOGGC-UHFFFAOYSA-N
XLogP6.13
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 67338940) is 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cc(Cl)cc(C#N)c3)CC2)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is LMGCZTLWBKOGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN6O/c1-15-7-17(12-28)8-16(2)23(15)34-24-22(26)14-30-25(32-24)31-20-3-5-33(6-4-20)21-10-18(13-29)9-19(27)11-21/h7-11,14,20H,3-6H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 537.85 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 67338940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).