N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide

C24H29N7O2S — CID 90114829

IUPACN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cn(C)nc5C)cc34)CC2)cc1
InChIInChI=1S/C24H29N7O2S/c1-4-17-5-7-19(8-6-17)34(32,33)29-18-9-11-31(12-10-18)24-20-13-22(27-23(20)25-15-26-24)21-14-30(3)28-16(21)2/h5-8,13-15,18,29H,4,9-12H2,1-3H3,(H,25,26,27)
InChIKeyMMRGIKRBTWXSKJ-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.18
Rot. Bonds6

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

N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide (PubChem CID 90114829) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide
PubChem CID90114829
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cn(C)nc5C)cc34)CC2)cc1
InChIInChI=1S/C24H29N7O2S/c1-4-17-5-7-19(8-6-17)34(32,33)29-18-9-11-31(12-10-18)24-20-13-22(27-23(20)25-15-26-24)21-14-30(3)28-16(21)2/h5-8,13-15,18,29H,4,9-12H2,1-3H3,(H,25,26,27)
InChIKeyMMRGIKRBTWXSKJ-UHFFFAOYSA-N
XLogP3.18
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide (CID 90114829) is N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cn(C)nc5C)cc34)CC2)cc1.
What is the InChIKey of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide?
The InChIKey is MMRGIKRBTWXSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-4-17-5-7-19(8-6-17)34(32,33)29-18-9-11-31(12-10-18)24-20-13-22(27-23(20)25-15-26-24)21-14-30(3)28-16(21)2/h5-8,13-15,18,29H,4,9-12H2,1-3H3,(H,25,26,27).
What are the key properties of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide?
N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide has a molecular weight of 479.61 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 90114829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).