(3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H26ClN7OS — CID 159436414

IUPAC(3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnc6[nH]ccc6n5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C25H26ClN7OS/c1-15-23(27)25(14-34-15)6-9-33(10-7-25)20-12-30-21(13-29-20)35-19-4-2-3-16(22(19)26)18-11-31-24-17(32-18)5-8-28-24/h2-5,8,11-13,15,23H,6-7,9-10,14,27H2,1H3,(H,28,31)/t15-,23+/m0/s1
InChIKeyLRQCEOPFZWKIQN-NPMXOYFQSA-N
MW508.05 g/mol
LogP4.55
Rot. Bonds4

About (3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 159436414) 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-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]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-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID159436414
Molecular FormulaC25H26ClN7OS
Molecular Weight508.05 g/mol
Exact Mass507.16
IUPAC Name(3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnc6[nH]ccc6n5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C25H26ClN7OS/c1-15-23(27)25(14-34-15)6-9-33(10-7-25)20-12-30-21(13-29-20)35-19-4-2-3-16(22(19)26)18-11-31-24-17(32-18)5-8-28-24/h2-5,8,11-13,15,23H,6-7,9-10,14,27H2,1H3,(H,28,31)/t15-,23+/m0/s1
InChIKeyLRQCEOPFZWKIQN-NPMXOYFQSA-N
XLogP4.55
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.05
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]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-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]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-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 159436414) is (3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]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-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]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-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnc6[nH]ccc6n5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LRQCEOPFZWKIQN-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H26ClN7OS/c1-15-23(27)25(14-34-15)6-9-33(10-7-25)20-12-30-21(13-29-20)35-19-4-2-3-16(22(19)26)18-11-31-24-17(32-18)5-8-28-24/h2-5,8,11-13,15,23H,6-7,9-10,14,27H2,1H3,(H,28,31)/t15-,23+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]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 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[2-chloro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 159436414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).