(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C17H22ClN7OS — CID 118247752

IUPAC(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m1/s1
InChIKeyOMJHHTRDBKAMSN-LLVKDONJSA-N
MW407.93 g/mol
LogP1.78
Rot. Bonds3

About (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247752) has the molecular formula C17H22ClN7OS and a molecular weight of 407.93 g/mol. Its IUPAC name is (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID118247752
Molecular FormulaC17H22ClN7OS
Molecular Weight407.93 g/mol
Exact Mass407.13
IUPAC Name(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m1/s1
InChIKeyOMJHHTRDBKAMSN-LLVKDONJSA-N
XLogP1.78
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

Batoprotafib
CID 118238370
Vociprotafib
CID 134182831
(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164611459
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
US10301278, Example 42
CID 118239411
(3R,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
CID 118247772
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485752
US10336774, Example 77
CID 118238297
US10336774, Example 91
CID 118247712
US10336774, Example 92
CID 118247725
US10336774, Example 65
CID 118247766

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 118247752) is (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(N)c1Cl.
What is the InChIKey of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is OMJHHTRDBKAMSN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m1/s1.
What are the key properties of (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 407.93 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).