methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C19H30N8O2S — CID 160622694

IUPACmethane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC.CC(C)S(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1
InChIInChI=1S/C18H26N8O2S.CH4/c1-13(2)29(27,28)25-6-4-5-14(10-25)11-26-17-15(8-21-26)7-19-18(23-17)22-16-9-20-24(3)12-16;/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,19,22,23);1H4
InChIKeyRGXCOTNUKMDMRH-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.39
Rot. Bonds6

About methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 160622694) has the molecular formula C19H30N8O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Namemethane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID160622694
Molecular FormulaC19H30N8O2S
Molecular Weight434.57 g/mol
Exact Mass434.22
IUPAC Namemethane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC.CC(C)S(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1
InChIInChI=1S/C18H26N8O2S.CH4/c1-13(2)29(27,28)25-6-4-5-14(10-25)11-26-17-15(8-21-26)7-19-18(23-17)22-16-9-20-24(3)12-16;/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,19,22,23);1H4
InChIKeyRGXCOTNUKMDMRH-UHFFFAOYSA-N
XLogP2.39
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 160622694) is methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is C.CC(C)S(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1.
What is the InChIKey of methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is RGXCOTNUKMDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O2S.CH4/c1-13(2)29(27,28)25-6-4-5-14(10-25)11-26-17-15(8-21-26)7-19-18(23-17)22-16-9-20-24(3)12-16;/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,19,22,23);1H4.
What are the key properties of methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 434.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 160622694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).