4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C26H27ClFN5O3S — CID 24962057

IUPAC4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1F
InChIInChI=1S/C26H27ClFN5O3S/c1-16-10-18(13-29)11-17(2)24(16)36-25-23(28)14-30-26(32-25)31-20-6-8-33(9-7-20)15-19-4-5-21(12-22(19)27)37(3,34)35/h4-5,10-12,14,20H,6-9,15H2,1-3H3,(H,30,31,32)
InChIKeyNDNHYYWHPSDRDG-UHFFFAOYSA-N
MW544.05 g/mol
LogP5.03
Rot. Bonds7

About 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24962057) has the molecular formula C26H27ClFN5O3S and a molecular weight of 544.05 g/mol. Its IUPAC name is 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24962057
Molecular FormulaC26H27ClFN5O3S
Molecular Weight544.05 g/mol
Exact Mass543.15
IUPAC Name4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1F
InChIInChI=1S/C26H27ClFN5O3S/c1-16-10-18(13-29)11-17(2)24(16)36-25-23(28)14-30-26(32-25)31-20-6-8-33(9-7-20)15-19-4-5-21(12-22(19)27)37(3,34)35/h4-5,10-12,14,20H,6-9,15H2,1-3H3,(H,30,31,32)
InChIKeyNDNHYYWHPSDRDG-UHFFFAOYSA-N
XLogP5.03
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24962057) is 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1F.
What is the InChIKey of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is NDNHYYWHPSDRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3S/c1-16-10-18(13-29)11-17(2)24(16)36-25-23(28)14-30-26(32-25)31-20-6-8-33(9-7-20)15-19-4-5-21(12-22(19)27)37(3,34)35/h4-5,10-12,14,20H,6-9,15H2,1-3H3,(H,30,31,32).
What are the key properties of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 544.05 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24962057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).