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

C19H25ClN6O2S — CID 138544444

IUPAC[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C19H25ClN6O2S/c1-11-16(21)19(10-28-11)3-6-26(7-4-19)18-12(9-27)25-14(8-24-18)29-13-2-5-23-17(22)15(13)20/h2,5,8,11,16,27H,3-4,6-7,9-10,21H2,1H3,(H2,22,23)/t11-,16+/m0/s1
InChIKeyYQVDKPSNEOMNNC-MEDUHNTESA-N
MW436.97 g/mol
LogP2.08
Rot. Bonds4

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

[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 138544444) has the molecular formula C19H25ClN6O2S and a molecular weight of 436.97 g/mol. Its IUPAC name is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID138544444
Molecular FormulaC19H25ClN6O2S
Molecular Weight436.97 g/mol
Exact Mass436.14
IUPAC Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C19H25ClN6O2S/c1-11-16(21)19(10-28-11)3-6-26(7-4-19)18-12(9-27)25-14(8-24-18)29-13-2-5-23-17(22)15(13)20/h2,5,8,11,16,27H,3-4,6-7,9-10,21H2,1H3,(H2,22,23)/t11-,16+/m0/s1
InChIKeyYQVDKPSNEOMNNC-MEDUHNTESA-N
XLogP2.08
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 138544444) is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is YQVDKPSNEOMNNC-MEDUHNTESA-N. The full InChI is InChI=1S/C19H25ClN6O2S/c1-11-16(21)19(10-28-11)3-6-26(7-4-19)18-12(9-27)25-14(8-24-18)29-13-2-5-23-17(22)15(13)20/h2,5,8,11,16,27H,3-4,6-7,9-10,21H2,1H3,(H2,22,23)/t11-,16+/m0/s1.
What are the key properties of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 436.97 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 138544444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).