[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C23H29N7O3S — CID 16617326

IUPAC[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1
InChIInChI=1S/C23H29N7O3S/c1-17-6-3-4-9-30(17)34(32,33)19-8-5-7-18(14-19)23(31)29-12-10-28(11-13-29)22-20-15-26-27(2)21(20)24-16-25-22/h5,7-8,14-17H,3-4,6,9-13H2,1-2H3
InChIKeyJETRPXLXBVWXFY-UHFFFAOYSA-N
MW483.60 g/mol
LogP1.89
Rot. Bonds4

About [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 16617326) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID16617326
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1
InChIInChI=1S/C23H29N7O3S/c1-17-6-3-4-9-30(17)34(32,33)19-8-5-7-18(14-19)23(31)29-12-10-28(11-13-29)22-20-15-26-27(2)21(20)24-16-25-22/h5,7-8,14-17H,3-4,6,9-13H2,1-2H3
InChIKeyJETRPXLXBVWXFY-UHFFFAOYSA-N
XLogP1.89
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 16617326) is [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is CC1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1.
What is the InChIKey of [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is JETRPXLXBVWXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-17-6-3-4-9-30(17)34(32,33)19-8-5-7-18(14-19)23(31)29-12-10-28(11-13-29)22-20-15-26-27(2)21(20)24-16-25-22/h5,7-8,14-17H,3-4,6,9-13H2,1-2H3.
What are the key properties of [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 483.60 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16617326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).