N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

C27H30N6O4S — CID 166642647

IUPACN-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
SMILESCc1cccc(C)c1Oc1ccnc(NC2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)n1
InChIInChI=1S/C27H30N6O4S/c1-17-5-4-6-18(2)25(17)37-24-9-12-28-27(31-24)29-20-10-13-33(14-11-20)26(34)23-16-19-15-21(32-38(3,35)36)7-8-22(19)30-23/h4-9,12,15-16,20,30,32H,10-11,13-14H2,1-3H3,(H,28,29,31)
InChIKeyJGINKRJKWPFSSU-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.46
Rot. Bonds7

About N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 166642647) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
PubChem CID166642647
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC NameN-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
SMILESCc1cccc(C)c1Oc1ccnc(NC2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)n1
InChIInChI=1S/C27H30N6O4S/c1-17-5-4-6-18(2)25(17)37-24-9-12-28-27(31-24)29-20-10-13-33(14-11-20)26(34)23-16-19-15-21(32-38(3,35)36)7-8-22(19)30-23/h4-9,12,15-16,20,30,32H,10-11,13-14H2,1-3H3,(H,28,29,31)
InChIKeyJGINKRJKWPFSSU-UHFFFAOYSA-N
XLogP4.46
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide (CID 166642647) is N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide is Cc1cccc(C)c1Oc1ccnc(NC2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)n1.
What is the InChIKey of N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
The InChIKey is JGINKRJKWPFSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-17-5-4-6-18(2)25(17)37-24-9-12-28-27(31-24)29-20-10-13-33(14-11-20)26(34)23-16-19-15-21(32-38(3,35)36)7-8-22(19)30-23/h4-9,12,15-16,20,30,32H,10-11,13-14H2,1-3H3,(H,28,29,31).
What are the key properties of N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 534.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 166642647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).