(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine

C22H25ClN8S — CID 155591702

IUPAC(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine
SMILESNc1nccc(Sc2cnc(N3CCC4(CC3)CN(c3cccnc3)C[C@H]4N)cn2)c1Cl
InChIInChI=1S/C22H25ClN8S/c23-20-16(3-7-27-21(20)25)32-19-12-28-18(11-29-19)30-8-4-22(5-9-30)14-31(13-17(22)24)15-2-1-6-26-10-15/h1-3,6-7,10-12,17H,4-5,8-9,13-14,24H2,(H2,25,27)/t17-/m1/s1
InChIKeyVUURKGHJJRRJDA-QGZVFWFLSA-N
MW469.02 g/mol
LogP3.09
Rot. Bonds4

About (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine

(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine (PubChem CID 155591702) has the molecular formula C22H25ClN8S and a molecular weight of 469.02 g/mol. Its IUPAC name is (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine
PubChem CID155591702
Molecular FormulaC22H25ClN8S
Molecular Weight469.02 g/mol
Exact Mass468.16
IUPAC Name(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine
SMILESNc1nccc(Sc2cnc(N3CCC4(CC3)CN(c3cccnc3)C[C@H]4N)cn2)c1Cl
InChIInChI=1S/C22H25ClN8S/c23-20-16(3-7-27-21(20)25)32-19-12-28-18(11-29-19)30-8-4-22(5-9-30)14-31(13-17(22)24)15-2-1-6-26-10-15/h1-3,6-7,10-12,17H,4-5,8-9,13-14,24H2,(H2,25,27)/t17-/m1/s1
InChIKeyVUURKGHJJRRJDA-QGZVFWFLSA-N
XLogP3.09
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.02
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine (CID 155591702) is (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine is Nc1nccc(Sc2cnc(N3CCC4(CC3)CN(c3cccnc3)C[C@H]4N)cn2)c1Cl.
What is the InChIKey of (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine?
The InChIKey is VUURKGHJJRRJDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN8S/c23-20-16(3-7-27-21(20)25)32-19-12-28-18(11-29-19)30-8-4-22(5-9-30)14-31(13-17(22)24)15-2-1-6-26-10-15/h1-3,6-7,10-12,17H,4-5,8-9,13-14,24H2,(H2,25,27)/t17-/m1/s1.
What are the key properties of (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine?
(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine has a molecular weight of 469.02 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155591702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).