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

C23H26ClN7S — CID 155591704

IUPAC(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
SMILESNc1nccc(Sc2cnc(N3CCC4(CC3)CN(c3ccccc3)C[C@H]4N)cn2)c1Cl
InChIInChI=1S/C23H26ClN7S/c24-21-17(6-9-27-22(21)26)32-20-13-28-19(12-29-20)30-10-7-23(8-11-30)15-31(14-18(23)25)16-4-2-1-3-5-16/h1-6,9,12-13,18H,7-8,10-11,14-15,25H2,(H2,26,27)/t18-/m1/s1
InChIKeyWUNVRJKLZWHUTF-GOSISDBHSA-N
MW468.03 g/mol
LogP3.69
Rot. Bonds4

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

(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine (PubChem CID 155591704) has the molecular formula C23H26ClN7S and a molecular weight of 468.03 g/mol. Its IUPAC name is (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-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-phenyl-2,8-diazaspiro[4.5]decan-4-amine
PubChem CID155591704
Molecular FormulaC23H26ClN7S
Molecular Weight468.03 g/mol
Exact Mass467.17
IUPAC Name(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
SMILESNc1nccc(Sc2cnc(N3CCC4(CC3)CN(c3ccccc3)C[C@H]4N)cn2)c1Cl
InChIInChI=1S/C23H26ClN7S/c24-21-17(6-9-27-22(21)26)32-20-13-28-19(12-29-20)30-10-7-23(8-11-30)15-31(14-18(23)25)16-4-2-1-3-5-16/h1-6,9,12-13,18H,7-8,10-11,14-15,25H2,(H2,26,27)/t18-/m1/s1
InChIKeyWUNVRJKLZWHUTF-GOSISDBHSA-N
XLogP3.69
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.03
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenyl-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-phenyl-2,8-diazaspiro[4.5]decan-4-amine (CID 155591704) is (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-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-phenyl-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-phenyl-2,8-diazaspiro[4.5]decan-4-amine is Nc1nccc(Sc2cnc(N3CCC4(CC3)CN(c3ccccc3)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-phenyl-2,8-diazaspiro[4.5]decan-4-amine?
The InChIKey is WUNVRJKLZWHUTF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26ClN7S/c24-21-17(6-9-27-22(21)26)32-20-13-28-19(12-29-20)30-10-7-23(8-11-30)15-31(14-18(23)25)16-4-2-1-3-5-16/h1-6,9,12-13,18H,7-8,10-11,14-15,25H2,(H2,26,27)/t18-/m1/s1.
What are the key properties of (4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine?
(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine has a molecular weight of 468.03 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenyl-2,8-diazaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155591704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).