6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile

C19H22ClN7S — CID 138735040

IUPAC6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3(CCCC3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C19H22ClN7S/c20-16-13(3-7-24-17(16)23)28-18-12(10-21)26-15(11-25-18)27-8-5-19(6-9-27)4-1-2-14(19)22/h3,7,11,14H,1-2,4-6,8-9,22H2,(H2,23,24)
InChIKeyOOYJKHIGIBJBOW-UHFFFAOYSA-N
MW415.95 g/mol
LogP3.23
Rot. Bonds3

About 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile

6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 138735040) has the molecular formula C19H22ClN7S and a molecular weight of 415.95 g/mol. Its IUPAC name is 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID138735040
Molecular FormulaC19H22ClN7S
Molecular Weight415.95 g/mol
Exact Mass415.13
IUPAC Name6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3(CCCC3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C19H22ClN7S/c20-16-13(3-7-24-17(16)23)28-18-12(10-21)26-15(11-25-18)27-8-5-19(6-9-27)4-1-2-14(19)22/h3,7,11,14H,1-2,4-6,8-9,22H2,(H2,23,24)
InChIKeyOOYJKHIGIBJBOW-UHFFFAOYSA-N
XLogP3.23
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile (CID 138735040) is 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile is N#Cc1nc(N2CCC3(CCCC3N)CC2)cnc1Sc1ccnc(N)c1Cl.
What is the InChIKey of 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is OOYJKHIGIBJBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7S/c20-16-13(3-7-24-17(16)23)28-18-12(10-21)26-15(11-25-18)27-8-5-19(6-9-27)4-1-2-14(19)22/h3,7,11,14H,1-2,4-6,8-9,22H2,(H2,23,24).
What are the key properties of 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile?
6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 415.95 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-8-azaspiro[4.5]decan-8-yl)-3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 138735040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).