(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

C23H25ClN8OS — CID 175985948

IUPAC(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
SMILESC[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccncn5)c4Cl)cn3)CC2)[C@H]1N
InChIInChI=1S/C23H25ClN8OS/c1-14-15(33)10-23(21(14)25)4-8-32(9-5-23)18-11-29-19(12-28-18)34-16-2-7-27-22(20(16)24)31-17-3-6-26-13-30-17/h2-3,6-7,11-14,21H,4-5,8-10,25H2,1H3,(H,26,27,30,31)/t14-,21+/m1/s1
InChIKeyXYXAHLWFYHFIJZ-SZNDQCEHSA-N
MW497.03 g/mol
LogP3.73
Rot. Bonds5

About (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

(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 (PubChem CID 175985948) has the molecular formula C23H25ClN8OS and a molecular weight of 497.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175985948
Molecular FormulaC23H25ClN8OS
Molecular Weight497.03 g/mol
Exact Mass496.16
IUPAC Name(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
SMILESC[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccncn5)c4Cl)cn3)CC2)[C@H]1N
InChIInChI=1S/C23H25ClN8OS/c1-14-15(33)10-23(21(14)25)4-8-32(9-5-23)18-11-29-19(12-28-18)34-16-2-7-27-22(20(16)24)31-17-3-6-26-13-30-17/h2-3,6-7,11-14,21H,4-5,8-10,25H2,1H3,(H,26,27,30,31)/t14-,21+/m1/s1
InChIKeyXYXAHLWFYHFIJZ-SZNDQCEHSA-N
XLogP3.73
TPSA122.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.03
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)CC2(CCN(c3cnc(Sc4ccnc(Nc5ccncn5)c4Cl)cn3)CC2)[C@H]1N.
What is the InChIKey of (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?
The InChIKey is XYXAHLWFYHFIJZ-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H25ClN8OS/c1-14-15(33)10-23(21(14)25)4-8-32(9-5-23)18-11-29-19(12-28-18)34-16-2-7-27-22(20(16)24)31-17-3-6-26-13-30-17/h2-3,6-7,11-14,21H,4-5,8-10,25H2,1H3,(H,26,27,30,31)/t14-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.03 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).