(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride

C27H34Cl2FN9O2S — CID 170741970

IUPAC(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
SMILESCO[C@@H]1CN(c2nccc(Nc3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)c3Cl)n2)C[C@@H]1F.Cl
InChIInChI=1S/C27H33ClFN9O2S.ClH/c1-16-24(30)27(15-40-16)5-9-37(10-6-27)21-11-34-22(12-33-21)41-19-3-7-31-25(23(19)28)35-20-4-8-32-26(36-20)38-13-17(29)18(14-38)39-2;/h3-4,7-8,11-12,16-18,24H,5-6,9-10,13-15,30H2,1-2H3,(H,31,32,35,36);1H/t16-,17-,18+,24+;/m0./s1
InChIKeyOTXJRWOEHSLHNH-LEGDZKASSA-N
MW638.60 g/mol
LogP4.14
Rot. Bonds7

About (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride

(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (PubChem CID 170741970) has the molecular formula C27H34Cl2FN9O2S and a molecular weight of 638.60 g/mol. Its IUPAC name is (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
PubChem CID170741970
Molecular FormulaC27H34Cl2FN9O2S
Molecular Weight638.60 g/mol
Exact Mass637.19
IUPAC Name(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
SMILESCO[C@@H]1CN(c2nccc(Nc3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)c3Cl)n2)C[C@@H]1F.Cl
InChIInChI=1S/C27H33ClFN9O2S.ClH/c1-16-24(30)27(15-40-16)5-9-37(10-6-27)21-11-34-22(12-33-21)41-19-3-7-31-25(23(19)28)35-20-4-8-32-26(36-20)38-13-17(29)18(14-38)39-2;/h3-4,7-8,11-12,16-18,24H,5-6,9-10,13-15,30H2,1-2H3,(H,31,32,35,36);1H/t16-,17-,18+,24+;/m0./s1
InChIKeyOTXJRWOEHSLHNH-LEGDZKASSA-N
XLogP4.14
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride with MolForge

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Related Compounds

(3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
CID 170741903
(3S,4S)-8-[5-[[3-chloro-2-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
CID 175985924
(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one;hydrochloride
CID 170742001
(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[2-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
CID 170741912
[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
CID 162523201
1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-(benzenesulfonyl)urea
CID 170088825
(3S,4S)-8-[5-[2-chloro-3-(pyrazin-2-ylmethyl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164966337
(3S,4S)-8-[5-[(4-chloro-2-methyl-2H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171722781
(3S,4S)-4-amino-8-[5-[[3-chloro-2-(pyrimidin-4-ylamino)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
CID 175985948
4-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrimidine-2,4-diamine
CID 175985928
(3S,4S)-8-[5-[2-chloro-3-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166932859
(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146447745

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?
The IUPAC name of (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (CID 170741970) is (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride.
What is the SMILES notation for (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?
The canonical SMILES for (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride is CO[C@@H]1CN(c2nccc(Nc3nccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)cn4)c3Cl)n2)C[C@@H]1F.Cl.
What is the InChIKey of (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?
The InChIKey is OTXJRWOEHSLHNH-LEGDZKASSA-N. The full InChI is InChI=1S/C27H33ClFN9O2S.ClH/c1-16-24(30)27(15-40-16)5-9-37(10-6-27)21-11-34-22(12-33-21)41-19-3-7-31-25(23(19)28)35-20-4-8-32-26(36-20)38-13-17(29)18(14-38)39-2;/h3-4,7-8,11-12,16-18,24H,5-6,9-10,13-15,30H2,1-2H3,(H,31,32,35,36);1H/t16-,17-,18+,24+;/m0./s1.
What are the key properties of (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?
(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride has a molecular weight of 638.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride is sourced from PubChem (CID 170741970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).