(3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H26ClN7OS — CID 163717781

IUPAC(3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnc6ccnn6c5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C25H26ClN7OS/c1-16-24(27)25(15-34-16)6-9-32(10-7-25)21-12-30-22(13-29-21)35-19-4-2-3-18(23(19)26)17-11-28-20-5-8-31-33(20)14-17/h2-5,8,11-14,16,24H,6-7,9-10,15,27H2,1H3/t16-,24+/m0/s1
InChIKeyKOWHIFPSWMCLBV-UPCLLVRISA-N
MW508.05 g/mol
LogP4.32
Rot. Bonds4

About (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 163717781) has the molecular formula C25H26ClN7OS and a molecular weight of 508.05 g/mol. Its IUPAC name is (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID163717781
Molecular FormulaC25H26ClN7OS
Molecular Weight508.05 g/mol
Exact Mass507.16
IUPAC Name(3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnc6ccnn6c5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C25H26ClN7OS/c1-16-24(27)25(15-34-16)6-9-32(10-7-25)21-12-30-22(13-29-21)35-19-4-2-3-18(23(19)26)17-11-28-20-5-8-31-33(20)14-17/h2-5,8,11-14,16,24H,6-7,9-10,15,27H2,1H3/t16-,24+/m0/s1
InChIKeyKOWHIFPSWMCLBV-UPCLLVRISA-N
XLogP4.32
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.05
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 163717781) is (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnc6ccnn6c5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KOWHIFPSWMCLBV-UPCLLVRISA-N. The full InChI is InChI=1S/C25H26ClN7OS/c1-16-24(27)25(15-34-16)6-9-32(10-7-25)21-12-30-22(13-29-21)35-19-4-2-3-18(23(19)26)17-11-28-20-5-8-31-33(20)14-17/h2-5,8,11-14,16,24H,6-7,9-10,15,27H2,1H3/t16-,24+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 508.05 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(2-chloro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 163717781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).