4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile

C20H23ClN6O2S — CID 138544761

IUPAC4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(C#N)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H23ClN6O2S/c1-12-18(23)20(11-29-12)3-6-27(7-4-20)19-14(10-28)26-16(9-25-19)30-15-2-5-24-13(8-22)17(15)21/h2,5,9,12,18,28H,3-4,6-7,10-11,23H2,1H3/t12-,18+/m0/s1
InChIKeyVTRHDXQLLKBBRT-KPZWWZAWSA-N
MW446.96 g/mol
LogP2.37
Rot. Bonds4

About 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile

4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile (PubChem CID 138544761) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile
PubChem CID138544761
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(C#N)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H23ClN6O2S/c1-12-18(23)20(11-29-12)3-6-27(7-4-20)19-14(10-28)26-16(9-25-19)30-15-2-5-24-13(8-22)17(15)21/h2,5,9,12,18,28H,3-4,6-7,10-11,23H2,1H3/t12-,18+/m0/s1
InChIKeyVTRHDXQLLKBBRT-KPZWWZAWSA-N
XLogP2.37
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile?
The IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile (CID 138544761) is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile?
The canonical SMILES for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(C#N)c4Cl)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile?
The InChIKey is VTRHDXQLLKBBRT-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-12-18(23)20(11-29-12)3-6-27(7-4-20)19-14(10-28)26-16(9-25-19)30-15-2-5-24-13(8-22)17(15)21/h2,5,9,12,18,28H,3-4,6-7,10-11,23H2,1H3/t12-,18+/m0/s1.
What are the key properties of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile?
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile has a molecular weight of 446.96 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloropyridine-2-carbonitrile is sourced from PubChem (CID 138544761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).