N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C25H28N8O3S — CID 90114904

IUPACN-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(N6CCCC6=O)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C25H28N8O3S/c1-31-15-17(14-28-31)22-13-21-24(29-22)26-16-27-25(21)32-11-8-18(9-12-32)30-37(35,36)20-6-4-19(5-7-20)33-10-2-3-23(33)34/h4-7,13-16,18,30H,2-3,8-12H2,1H3,(H,26,27,29)
InChIKeyJXWAGMKGNBOCBK-UHFFFAOYSA-N
MW520.62 g/mol
LogP2.43
Rot. Bonds6

About N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 90114904) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID90114904
Molecular FormulaC25H28N8O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC NameN-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(N6CCCC6=O)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C25H28N8O3S/c1-31-15-17(14-28-31)22-13-21-24(29-22)26-16-27-25(21)32-11-8-18(9-12-32)30-37(35,36)20-6-4-19(5-7-20)33-10-2-3-23(33)34/h4-7,13-16,18,30H,2-3,8-12H2,1H3,(H,26,27,29)
InChIKeyJXWAGMKGNBOCBK-UHFFFAOYSA-N
XLogP2.43
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 90114904) is N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is Cn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(N6CCCC6=O)cc5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is JXWAGMKGNBOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-31-15-17(14-28-31)22-13-21-24(29-22)26-16-27-25(21)32-11-8-18(9-12-32)30-37(35,36)20-6-4-19(5-7-20)33-10-2-3-23(33)34/h4-7,13-16,18,30H,2-3,8-12H2,1H3,(H,26,27,29).
What are the key properties of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 520.62 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 90114904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).