5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile

C33H41N9OS — CID 166885383

IUPAC5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile
SMILESC=C(Nc1cccc(Sc2nc(C#N)c(N3CCC4(CCC(C)C4N)CC3)nc2N)c1C)c1c(C)nc2n(c1=O)CCCC2
InChIInChI=1S/C33H41N9OS/c1-19-11-12-33(28(19)35)13-16-41(17-14-33)30-24(18-34)39-31(29(36)40-30)44-25-9-7-8-23(20(25)2)37-21(3)27-22(4)38-26-10-5-6-15-42(26)32(27)43/h7-9,19,28,37H,3,5-6,10-17,35H2,1-2,4H3,(H2,36,40)
InChIKeyRLCNNDUOYVDXRV-UHFFFAOYSA-N
MW611.82 g/mol
LogP5.02
Rot. Bonds6

About 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile

5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile (PubChem CID 166885383) has the molecular formula C33H41N9OS and a molecular weight of 611.82 g/mol. Its IUPAC name is 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile
PubChem CID166885383
Molecular FormulaC33H41N9OS
Molecular Weight611.82 g/mol
Exact Mass611.32
IUPAC Name5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile
SMILESC=C(Nc1cccc(Sc2nc(C#N)c(N3CCC4(CCC(C)C4N)CC3)nc2N)c1C)c1c(C)nc2n(c1=O)CCCC2
InChIInChI=1S/C33H41N9OS/c1-19-11-12-33(28(19)35)13-16-41(17-14-33)30-24(18-34)39-31(29(36)40-30)44-25-9-7-8-23(20(25)2)37-21(3)27-22(4)38-26-10-5-6-15-42(26)32(27)43/h7-9,19,28,37H,3,5-6,10-17,35H2,1-2,4H3,(H2,36,40)
InChIKeyRLCNNDUOYVDXRV-UHFFFAOYSA-N
XLogP5.02
TPSA151.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile (CID 166885383) is 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile is C=C(Nc1cccc(Sc2nc(C#N)c(N3CCC4(CCC(C)C4N)CC3)nc2N)c1C)c1c(C)nc2n(c1=O)CCCC2.
What is the InChIKey of 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile?
The InChIKey is RLCNNDUOYVDXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9OS/c1-19-11-12-33(28(19)35)13-16-41(17-14-33)30-24(18-34)39-31(29(36)40-30)44-25-9-7-8-23(20(25)2)37-21(3)27-22(4)38-26-10-5-6-15-42(26)32(27)43/h7-9,19,28,37H,3,5-6,10-17,35H2,1-2,4H3,(H2,36,40).
What are the key properties of 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile?
5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile has a molecular weight of 611.82 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 166885383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).