N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C25H30N4O3S — CID 25101280

IUPACN-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCC(C)Oc1ccccc1-c1cc(Nc2ccc(CS(=O)(=O)NC3CCCC3)cc2)ncn1
InChIInChI=1S/C25H30N4O3S/c1-18(2)32-24-10-6-5-9-22(24)23-15-25(27-17-26-23)28-20-13-11-19(12-14-20)16-33(30,31)29-21-7-3-4-8-21/h5-6,9-15,17-18,21,29H,3-4,7-8,16H2,1-2H3,(H,26,27,28)
InChIKeyKVECKRBCTRMBJB-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.04
Rot. Bonds9

About N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 25101280) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID25101280
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCC(C)Oc1ccccc1-c1cc(Nc2ccc(CS(=O)(=O)NC3CCCC3)cc2)ncn1
InChIInChI=1S/C25H30N4O3S/c1-18(2)32-24-10-6-5-9-22(24)23-15-25(27-17-26-23)28-20-13-11-19(12-14-20)16-33(30,31)29-21-7-3-4-8-21/h5-6,9-15,17-18,21,29H,3-4,7-8,16H2,1-2H3,(H,26,27,28)
InChIKeyKVECKRBCTRMBJB-UHFFFAOYSA-N
XLogP5.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 25101280) is N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CC(C)Oc1ccccc1-c1cc(Nc2ccc(CS(=O)(=O)NC3CCCC3)cc2)ncn1.
What is the InChIKey of N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is KVECKRBCTRMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-18(2)32-24-10-6-5-9-22(24)23-15-25(27-17-26-23)28-20-13-11-19(12-14-20)16-33(30,31)29-21-7-3-4-8-21/h5-6,9-15,17-18,21,29H,3-4,7-8,16H2,1-2H3,(H,26,27,28).
What are the key properties of N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 25101280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).