(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine

C18H23ClFN7S — CID 118247725

IUPAC(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)C[C@H](F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C18H23ClFN7S/c19-14-11(1-4-24-15(14)22)28-17-16(23)26-13(9-25-17)27-5-2-18(3-6-27)8-10(20)7-12(18)21/h1,4,9-10,12H,2-3,5-8,21H2,(H2,22,24)(H2,23,26)/t10-,12-/m1/s1
InChIKeyBPVRZGJLDLZPGD-ZYHUDNBSSA-N
MW423.95 g/mol
LogP2.89
Rot. Bonds3

About (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine

(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247725) has the molecular formula C18H23ClFN7S and a molecular weight of 423.95 g/mol. Its IUPAC name is (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine
PubChem CID118247725
Molecular FormulaC18H23ClFN7S
Molecular Weight423.95 g/mol
Exact Mass423.14
IUPAC Name(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)C[C@H](F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C18H23ClFN7S/c19-14-11(1-4-24-15(14)22)28-17-16(23)26-13(9-25-17)27-5-2-18(3-6-27)8-10(20)7-12(18)21/h1,4,9-10,12H,2-3,5-8,21H2,(H2,22,24)(H2,23,26)/t10-,12-/m1/s1
InChIKeyBPVRZGJLDLZPGD-ZYHUDNBSSA-N
XLogP2.89
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine (CID 118247725) is (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)C[C@H](F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl.
What is the InChIKey of (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine?
The InChIKey is BPVRZGJLDLZPGD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C18H23ClFN7S/c19-14-11(1-4-24-15(14)22)28-17-16(23)26-13(9-25-17)27-5-2-18(3-6-27)8-10(20)7-12(18)21/h1,4,9-10,12H,2-3,5-8,21H2,(H2,22,24)(H2,23,26)/t10-,12-/m1/s1.
What are the key properties of (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine?
(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine has a molecular weight of 423.95 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-fluoro-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).