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

C23H27N7O2S — CID 90114218

IUPACN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cn(C)nc5C)cc34)CC2)cc1
InChIInChI=1S/C23H27N7O2S/c1-15-4-6-18(7-5-15)33(31,32)28-17-8-10-30(11-9-17)23-19-12-21(26-22(19)24-14-25-23)20-13-29(3)27-16(20)2/h4-7,12-14,17,28H,8-11H2,1-3H3,(H,24,25,26)
InChIKeyULLMBBXJQUJFPA-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.92
Rot. Bonds5

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

N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 90114218) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 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-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID90114218
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cn(C)nc5C)cc34)CC2)cc1
InChIInChI=1S/C23H27N7O2S/c1-15-4-6-18(7-5-15)33(31,32)28-17-8-10-30(11-9-17)23-19-12-21(26-22(19)24-14-25-23)20-13-29(3)27-16(20)2/h4-7,12-14,17,28H,8-11H2,1-3H3,(H,24,25,26)
InChIKeyULLMBBXJQUJFPA-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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-methylbenzenesulfonamide?
The IUPAC name of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide (CID 90114218) is N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide.
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-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(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-methylbenzenesulfonamide?
The InChIKey is ULLMBBXJQUJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-15-4-6-18(7-5-15)33(31,32)28-17-8-10-30(11-9-17)23-19-12-21(26-22(19)24-14-25-23)20-13-29(3)27-16(20)2/h4-7,12-14,17,28H,8-11H2,1-3H3,(H,24,25,26).
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-methylbenzenesulfonamide?
N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.92, 5 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-methylbenzenesulfonamide is sourced from PubChem (CID 90114218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).