(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H24ClN7OS — CID 135257334

IUPAC(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)n4nccc34)CC2)[C@@H]1N
InChIInChI=1S/C20H24ClN7OS/c1-12-17(22)20(11-29-12)4-8-27(9-5-20)19-13-2-7-26-28(13)15(10-25-19)30-14-3-6-24-18(23)16(14)21/h2-3,6-7,10,12,17H,4-5,8-9,11,22H2,1H3,(H2,23,24)/t12-,17+/m0/s1
InChIKeyHBYKPCRKPMMTCE-YVEFUNNKSA-N
MW445.98 g/mol
LogP2.84
Rot. Bonds3

About (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135257334) has the molecular formula C20H24ClN7OS and a molecular weight of 445.98 g/mol. Its IUPAC name is (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135257334
Molecular FormulaC20H24ClN7OS
Molecular Weight445.98 g/mol
Exact Mass445.15
IUPAC Name(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)n4nccc34)CC2)[C@@H]1N
InChIInChI=1S/C20H24ClN7OS/c1-12-17(22)20(11-29-12)4-8-27(9-5-20)19-13-2-7-26-28(13)15(10-25-19)30-14-3-6-24-18(23)16(14)21/h2-3,6-7,10,12,17H,4-5,8-9,11,22H2,1H3,(H2,23,24)/t12-,17+/m0/s1
InChIKeyHBYKPCRKPMMTCE-YVEFUNNKSA-N
XLogP2.84
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135242043
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 153313134
(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257073
8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743744
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166885567
(3S,4S)-8-[5-(2,3-dichlorophenyl)sulfanylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257203
8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743783
8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743638
(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257086
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;butanedioic acid
CID 146454292
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyridinyl]methanol
CID 138544756
(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 160926288

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135257334) is (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)n4nccc34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is HBYKPCRKPMMTCE-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H24ClN7OS/c1-12-17(22)20(11-29-12)4-8-27(9-5-20)19-13-2-7-26-28(13)15(10-25-19)30-14-3-6-24-18(23)16(14)21/h2-3,6-7,10,12,17H,4-5,8-9,11,22H2,1H3,(H2,23,24)/t12-,17+/m0/s1.
What are the key properties of (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 445.98 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135257334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).