4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile

C25H24BrCl2N5O3S — CID 68798390

IUPAC4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1Oc1nc(N(Cc2ccc(S(C)(=O)=O)cc2Cl)C2CCNCC2)ncc1Br
InChIInChI=1S/C25H24BrCl2N5O3S/c1-15-9-16(12-29)10-22(28)23(15)36-24-20(26)13-31-25(32-24)33(18-5-7-30-8-6-18)14-17-3-4-19(11-21(17)27)37(2,34)35/h3-4,9-11,13,18,30H,5-8,14H2,1-2H3
InChIKeyWCJSUBHTADASHO-UHFFFAOYSA-N
MW625.38 g/mol
LogP5.68
Rot. Bonds7

About 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile

4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile (PubChem CID 68798390) has the molecular formula C25H24BrCl2N5O3S and a molecular weight of 625.38 g/mol. Its IUPAC name is 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile
PubChem CID68798390
Molecular FormulaC25H24BrCl2N5O3S
Molecular Weight625.38 g/mol
Exact Mass623.02
IUPAC Name4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1Oc1nc(N(Cc2ccc(S(C)(=O)=O)cc2Cl)C2CCNCC2)ncc1Br
InChIInChI=1S/C25H24BrCl2N5O3S/c1-15-9-16(12-29)10-22(28)23(15)36-24-20(26)13-31-25(32-24)33(18-5-7-30-8-6-18)14-17-3-4-19(11-21(17)27)37(2,34)35/h3-4,9-11,13,18,30H,5-8,14H2,1-2H3
InChIKeyWCJSUBHTADASHO-UHFFFAOYSA-N
XLogP5.68
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile?
The IUPAC name of 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile (CID 68798390) is 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile?
The canonical SMILES for 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile is Cc1cc(C#N)cc(Cl)c1Oc1nc(N(Cc2ccc(S(C)(=O)=O)cc2Cl)C2CCNCC2)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile?
The InChIKey is WCJSUBHTADASHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2N5O3S/c1-15-9-16(12-29)10-22(28)23(15)36-24-20(26)13-31-25(32-24)33(18-5-7-30-8-6-18)14-17-3-4-19(11-21(17)27)37(2,34)35/h3-4,9-11,13,18,30H,5-8,14H2,1-2H3.
What are the key properties of 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile?
4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile has a molecular weight of 625.38 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[(2-chloro-4-methylsulfonylphenyl)methyl-piperidin-4-ylamino]pyrimidin-4-yl]oxy-3-chloro-5-methylbenzonitrile is sourced from PubChem (CID 68798390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).