[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone

C24H29N7O3S — CID 16589726

IUPAC[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)CC3)ncnc21
InChIInChI=1S/C24H29N7O3S/c1-28-22-21(17-27-28)23(26-18-25-22)29-12-14-30(15-13-29)24(32)20-7-10-31(11-8-20)35(33,34)16-9-19-5-3-2-4-6-19/h2-6,9,16-18,20H,7-8,10-15H2,1H3/b16-9+
InChIKeyZHLAQPCAXVIVPB-CXUHLZMHSA-N
MW495.61 g/mol
LogP1.72
Rot. Bonds5

About [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone

[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone (PubChem CID 16589726) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
PubChem CID16589726
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)CC3)ncnc21
InChIInChI=1S/C24H29N7O3S/c1-28-22-21(17-27-28)23(26-18-25-22)29-12-14-30(15-13-29)24(32)20-7-10-31(11-8-20)35(33,34)16-9-19-5-3-2-4-6-19/h2-6,9,16-18,20H,7-8,10-15H2,1H3/b16-9+
InChIKeyZHLAQPCAXVIVPB-CXUHLZMHSA-N
XLogP1.72
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone (CID 16589726) is [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone is Cn1ncc2c(N3CCN(C(=O)C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)CC3)ncnc21.
What is the InChIKey of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is ZHLAQPCAXVIVPB-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-28-22-21(17-27-28)23(26-18-25-22)29-12-14-30(15-13-29)24(32)20-7-10-31(11-8-20)35(33,34)16-9-19-5-3-2-4-6-19/h2-6,9,16-18,20H,7-8,10-15H2,1H3/b16-9+.
What are the key properties of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone?
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 495.61 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 16589726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).