N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide

C26H30N6O3S — CID 146001061

IUPACN-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C26H30N6O3S/c1-18-14-21(16-27)15-19(2)25(18)35-24-8-11-28-26(30-24)29-22-6-4-20(5-7-22)17-32-12-9-23(10-13-32)31-36(3,33)34/h4-8,11,14-15,23,31H,9-10,12-13,17H2,1-3H3,(H,28,29,30)
InChIKeyUFDUFCBHSVYWKX-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.01
Rot. Bonds8

About N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide

N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 146001061) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
PubChem CID146001061
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C26H30N6O3S/c1-18-14-21(16-27)15-19(2)25(18)35-24-8-11-28-26(30-24)29-22-6-4-20(5-7-22)17-32-12-9-23(10-13-32)31-36(3,33)34/h4-8,11,14-15,23,31H,9-10,12-13,17H2,1-3H3,(H,28,29,30)
InChIKeyUFDUFCBHSVYWKX-UHFFFAOYSA-N
XLogP4.01
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide (CID 146001061) is N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1.
What is the InChIKey of N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is UFDUFCBHSVYWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-18-14-21(16-27)15-19(2)25(18)35-24-8-11-28-26(30-24)29-22-6-4-20(5-7-22)17-32-12-9-23(10-13-32)31-36(3,33)34/h4-8,11,14-15,23,31H,9-10,12-13,17H2,1-3H3,(H,28,29,30).
What are the key properties of N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 146001061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).