(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

C29H37Cl2N9O3S2 — CID 170742001

IUPAC(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
SMILESC[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(S(C)(=O)=O)CC6)n5)c4Cl)cn3)CC2)[C@H]1N.Cl
InChIInChI=1S/C29H36ClN9O3S2.ClH/c1-18-20(40)15-29(26(18)31)7-13-38(14-8-29)23-16-35-24(17-34-23)43-21-3-9-32-27(25(21)30)36-22-4-10-33-28(37-22)39-11-5-19(6-12-39)44(2,41)42;/h3-4,9-10,16-19,26H,5-8,11-15,31H2,1-2H3,(H,32,33,36,37);1H/t18-,26+;/m1./s1
InChIKeyBOPUPRMOKAYHOD-TXOSOMQBSA-N
MW694.72 g/mol
LogP4.17
Rot. Bonds7

About (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

(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 (PubChem CID 170742001) has the molecular formula C29H37Cl2N9O3S2 and a molecular weight of 694.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170742001
Molecular FormulaC29H37Cl2N9O3S2
Molecular Weight694.72 g/mol
Exact Mass693.18
IUPAC Name(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
SMILESC[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(S(C)(=O)=O)CC6)n5)c4Cl)cn3)CC2)[C@H]1N.Cl
InChIInChI=1S/C29H36ClN9O3S2.ClH/c1-18-20(40)15-29(26(18)31)7-13-38(14-8-29)23-16-35-24(17-34-23)43-21-3-9-32-27(25(21)30)36-22-4-10-33-28(37-22)39-11-5-19(6-12-39)44(2,41)42;/h3-4,9-10,16-19,26H,5-8,11-15,31H2,1-2H3,(H,32,33,36,37);1H/t18-,26+;/m1./s1
InChIKeyBOPUPRMOKAYHOD-TXOSOMQBSA-N
XLogP4.17
TPSA160.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(S(C)(=O)=O)CC6)n5)c4Cl)cn3)CC2)[C@H]1N.Cl.
What is the InChIKey of (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?
The InChIKey is BOPUPRMOKAYHOD-TXOSOMQBSA-N. The full InChI is InChI=1S/C29H36ClN9O3S2.ClH/c1-18-20(40)15-29(26(18)31)7-13-38(14-8-29)23-16-35-24(17-34-23)43-21-3-9-32-27(25(21)30)36-22-4-10-33-28(37-22)39-11-5-19(6-12-39)44(2,41)42;/h3-4,9-10,16-19,26H,5-8,11-15,31H2,1-2H3,(H,32,33,36,37);1H/t18-,26+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 694.72 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170742001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).