N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C19H26BrN7O2S — CID 169316764

IUPACN-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H]1OCC2(CCN(c3nc(C#N)c4c(Br)[nH]nc4n3)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C19H26BrN7O2S/c1-11-14(26-30(28)18(2,3)4)19(10-29-11)5-7-27(8-6-19)17-22-12(9-21)13-15(20)24-25-16(13)23-17/h11,14,26H,5-8,10H2,1-4H3,(H,22,23,24,25)/t11-,14+,30?/m0/s1
InChIKeyAWTRSYVJCGPHTN-JUMVHTHISA-N
MW496.44 g/mol
LogP2.41
Rot. Bonds3

About N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 169316764) has the molecular formula C19H26BrN7O2S and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID169316764
Molecular FormulaC19H26BrN7O2S
Molecular Weight496.44 g/mol
Exact Mass495.11
IUPAC NameN-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H]1OCC2(CCN(c3nc(C#N)c4c(Br)[nH]nc4n3)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C19H26BrN7O2S/c1-11-14(26-30(28)18(2,3)4)19(10-29-11)5-7-27(8-6-19)17-22-12(9-21)13-15(20)24-25-16(13)23-17/h11,14,26H,5-8,10H2,1-4H3,(H,22,23,24,25)/t11-,14+,30?/m0/s1
InChIKeyAWTRSYVJCGPHTN-JUMVHTHISA-N
XLogP2.41
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 169316764) is N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is C[C@@H]1OCC2(CCN(c3nc(C#N)c4c(Br)[nH]nc4n3)CC2)[C@@H]1NS(=O)C(C)(C)C.
What is the InChIKey of N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AWTRSYVJCGPHTN-JUMVHTHISA-N. The full InChI is InChI=1S/C19H26BrN7O2S/c1-11-14(26-30(28)18(2,3)4)19(10-29-11)5-7-27(8-6-19)17-22-12(9-21)13-15(20)24-25-16(13)23-17/h11,14,26H,5-8,10H2,1-4H3,(H,22,23,24,25)/t11-,14+,30?/m0/s1.
What are the key properties of N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 496.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169316764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).