2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile

C25H32N6O2S — CID 166915380

IUPAC2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC#N)c4)nc3CO)CC2)CO1
InChIInChI=1S/C25H32N6O2S/c1-18-14-25(17-33-18)6-11-30(12-7-25)24-21(16-32)29-23(15-28-24)34-20-5-9-27-22(13-20)31-10-2-3-19(31)4-8-26/h5,9,13,15,18-19,32H,2-4,6-7,10-12,14,16-17H2,1H3/t18-,19?/m0/s1
InChIKeyPHQFIVXSLILYDI-OYKVQYDMSA-N
MW480.64 g/mol
LogP3.79
Rot. Bonds6

About 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile

2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile (PubChem CID 166915380) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
PubChem CID166915380
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC#N)c4)nc3CO)CC2)CO1
InChIInChI=1S/C25H32N6O2S/c1-18-14-25(17-33-18)6-11-30(12-7-25)24-21(16-32)29-23(15-28-24)34-20-5-9-27-22(13-20)31-10-2-3-19(31)4-8-26/h5,9,13,15,18-19,32H,2-4,6-7,10-12,14,16-17H2,1H3/t18-,19?/m0/s1
InChIKeyPHQFIVXSLILYDI-OYKVQYDMSA-N
XLogP3.79
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile (CID 166915380) is 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC#N)c4)nc3CO)CC2)CO1.
What is the InChIKey of 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?
The InChIKey is PHQFIVXSLILYDI-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-18-14-25(17-33-18)6-11-30(12-7-25)24-21(16-32)29-23(15-28-24)34-20-5-9-27-22(13-20)31-10-2-3-19(31)4-8-26/h5,9,13,15,18-19,32H,2-4,6-7,10-12,14,16-17H2,1H3/t18-,19?/m0/s1.
What are the key properties of 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?
2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile has a molecular weight of 480.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 166915380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).