[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

C20H26ClN5O2S — CID 138544756

IUPAC[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
SMILESCC1OCC2(CCN(c3ccc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H26ClN5O2S/c1-12-18(22)20(11-28-12)5-8-26(9-6-20)14-2-3-16(25-13(14)10-27)29-15-4-7-24-19(23)17(15)21/h2-4,7,12,18,27H,5-6,8-11,22H2,1H3,(H2,23,24)/t12?,18-/m1/s1
InChIKeyGBNRSWMEOVNIIT-VMHBGOFLSA-N
MW435.98 g/mol
LogP2.69
Rot. Bonds4

About [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

[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 (PubChem CID 138544756) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138544756
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name[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
SMILESCC1OCC2(CCN(c3ccc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H26ClN5O2S/c1-12-18(22)20(11-28-12)5-8-26(9-6-20)14-2-3-16(25-13(14)10-27)29-15-4-7-24-19(23)17(15)21/h2-4,7,12,18,27H,5-6,8-11,22H2,1H3,(H2,23,24)/t12?,18-/m1/s1
InChIKeyGBNRSWMEOVNIIT-VMHBGOFLSA-N
XLogP2.69
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
CID 138544751
1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]cyclopropan-1-ol
CID 162523200
(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
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 155323383
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523273
(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
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523257
2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyridin-3-ol
CID 135255045
(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
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
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
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1OCC2(CCN(c3ccc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [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?
The InChIKey is GBNRSWMEOVNIIT-VMHBGOFLSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-12-18(22)20(11-28-12)5-8-26(9-6-20)14-2-3-16(25-13(14)10-27)29-15-4-7-24-19(23)17(15)21/h2-4,7,12,18,27H,5-6,8-11,22H2,1H3,(H2,23,24)/t12?,18-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 435.98 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138544756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).