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

C23H27N7O2S — CID 90114544

IUPAC4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2C)cc1
InChIInChI=1S/C23H27N7O2S/c1-15-4-6-18(7-5-15)33(31,32)28-20-8-9-30(12-16(20)2)23-19-10-21(17-11-26-29(3)13-17)27-22(19)24-14-25-23/h4-7,10-11,13-14,16,20,28H,8-9,12H2,1-3H3,(H,24,25,27)
InChIKeyAXPILSGNFYZBKF-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.86
Rot. Bonds5

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

4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 90114544) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID90114544
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2C)cc1
InChIInChI=1S/C23H27N7O2S/c1-15-4-6-18(7-5-15)33(31,32)28-20-8-9-30(12-16(20)2)23-19-10-21(17-11-26-29(3)13-17)27-22(19)24-14-25-23/h4-7,10-11,13-14,16,20,28H,8-9,12H2,1-3H3,(H,24,25,27)
InChIKeyAXPILSGNFYZBKF-UHFFFAOYSA-N
XLogP2.86
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 90114544) is 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is AXPILSGNFYZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-15-4-6-18(7-5-15)33(31,32)28-20-8-9-30(12-16(20)2)23-19-10-21(17-11-26-29(3)13-17)27-22(19)24-14-25-23/h4-7,10-11,13-14,16,20,28H,8-9,12H2,1-3H3,(H,24,25,27).
What are the key properties of 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90114544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).