N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide

C24H26N6O3S — CID 90114403

IUPACN-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(C)cc5)CC4)ncnc3[nH]2)ccn1
InChIInChI=1S/C24H26N6O3S/c1-16-3-5-19(6-4-16)34(31,32)29-18-8-11-30(12-9-18)24-20-14-21(28-23(20)26-15-27-24)17-7-10-25-22(13-17)33-2/h3-7,10,13-15,18,29H,8-9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyKVOUKXUIRUUYJR-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.28
Rot. Bonds6

About N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide

N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 90114403) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID90114403
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC NameN-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(C)cc5)CC4)ncnc3[nH]2)ccn1
InChIInChI=1S/C24H26N6O3S/c1-16-3-5-19(6-4-16)34(31,32)29-18-8-11-30(12-9-18)24-20-14-21(28-23(20)26-15-27-24)17-7-10-25-22(13-17)33-2/h3-7,10,13-15,18,29H,8-9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyKVOUKXUIRUUYJR-UHFFFAOYSA-N
XLogP3.28
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide (CID 90114403) is N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide is COc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(C)cc5)CC4)ncnc3[nH]2)ccn1.
What is the InChIKey of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is KVOUKXUIRUUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-16-3-5-19(6-4-16)34(31,32)29-18-8-11-30(12-9-18)24-20-14-21(28-23(20)26-15-27-24)17-7-10-25-22(13-17)33-2/h3-7,10,13-15,18,29H,8-9,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide?
N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 478.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).