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

C18H24BrN7O2S — CID 166070713

IUPAC(R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1COCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
InChIInChI=1S/C18H24BrN7O2S/c1-17(2,3)29(27)25-12-9-28-10-18(12)4-6-26(7-5-18)16-21-11(8-20)13-14(19)23-24-15(13)22-16/h12,25H,4-7,9-10H2,1-3H3,(H,21,22,23,24)/t12-,29-/m1/s1
InChIKeyRWBIHDLZHZWCRY-XETJZTBLSA-N
MW482.41 g/mol
LogP2.02
Rot. Bonds3

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

(R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 166070713) has the molecular formula C18H24BrN7O2S and a molecular weight of 482.41 g/mol. Its IUPAC name is (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID166070713
Molecular FormulaC18H24BrN7O2S
Molecular Weight482.41 g/mol
Exact Mass481.09
IUPAC Name(R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1COCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
InChIInChI=1S/C18H24BrN7O2S/c1-17(2,3)29(27)25-12-9-28-10-18(12)4-6-26(7-5-18)16-21-11(8-20)13-14(19)23-24-15(13)22-16/h12,25H,4-7,9-10H2,1-3H3,(H,21,22,23,24)/t12-,29-/m1/s1
InChIKeyRWBIHDLZHZWCRY-XETJZTBLSA-N
XLogP2.02
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 166070713) is (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1COCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2.
What is the InChIKey of (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is RWBIHDLZHZWCRY-XETJZTBLSA-N. The full InChI is InChI=1S/C18H24BrN7O2S/c1-17(2,3)29(27)25-12-9-28-10-18(12)4-6-26(7-5-18)16-21-11(8-20)13-14(19)23-24-15(13)22-16/h12,25H,4-7,9-10H2,1-3H3,(H,21,22,23,24)/t12-,29-/m1/s1.
What are the key properties of (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 482.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166070713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).