4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide

C20H24N6O2S — CID 175146777

IUPAC4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide
SMILESCCCc1nn(C)c2c(N3CCS(=O)(=O)CC3)nc(C=Cc3cccnc3)nc12
InChIInChI=1S/C20H24N6O2S/c1-3-5-16-18-19(25(2)24-16)20(26-10-12-29(27,28)13-11-26)23-17(22-18)8-7-15-6-4-9-21-14-15/h4,6-9,14H,3,5,10-13H2,1-2H3
InChIKeyFZEDWSVFZCMZFS-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.12
Rot. Bonds5

About 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide

4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 175146777) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID175146777
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide
SMILESCCCc1nn(C)c2c(N3CCS(=O)(=O)CC3)nc(C=Cc3cccnc3)nc12
InChIInChI=1S/C20H24N6O2S/c1-3-5-16-18-19(25(2)24-16)20(26-10-12-29(27,28)13-11-26)23-17(22-18)8-7-15-6-4-9-21-14-15/h4,6-9,14H,3,5,10-13H2,1-2H3
InChIKeyFZEDWSVFZCMZFS-UHFFFAOYSA-N
XLogP2.12
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide (CID 175146777) is 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide is CCCc1nn(C)c2c(N3CCS(=O)(=O)CC3)nc(C=Cc3cccnc3)nc12.
What is the InChIKey of 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is FZEDWSVFZCMZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-3-5-16-18-19(25(2)24-16)20(26-10-12-29(27,28)13-11-26)23-17(22-18)8-7-15-6-4-9-21-14-15/h4,6-9,14H,3,5,10-13H2,1-2H3.
What are the key properties of 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide?
4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 412.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-propyl-5-(2-pyridin-3-ylethenyl)pyrazolo[4,5-d]pyrimidin-7-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 175146777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).