3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline

C31H33ClN6S — CID 166932745

About 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline

3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline (PubChem CID 166932745) has the molecular formula C31H33ClN6S and a molecular weight of 557.17 g/mol. Its IUPAC name is 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline
• PubChem CID: 166932745
• Molecular Formula: C31H33ClN6S
• Molecular Weight: 557.17 g/mol
• Exact Mass: 556.22
• IUPAC Name: 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline
• SMILES: C=C(Nc1cccc(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)c1Cl)C1=C(C)N=C2C=CC=CN2C1=C
• InChI: InChI=1S/C31H33ClN6S/c1-21(29-22(2)36-26-11-4-7-16-38(26)23(29)3)35-24-9-8-10-25(30(24)32)39-28-20-33-27(19-34-28)37-17-14-31(15-18-37)12-5-6-13-31/h4,7-11,16,19-20,35H,1,3,5-6,12-15,17-18H2,2H3
• InChIKey: KJVFOPIDOZPLHN-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 56.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.17
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline?

The IUPAC name of 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline (CID 166932745) is 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline.

What is the SMILES notation for 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline?

The canonical SMILES for 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline is C=C(Nc1cccc(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)c1Cl)C1=C(C)N=C2C=CC=CN2C1=C.

What is the InChIKey of 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline?

The InChIKey is KJVFOPIDOZPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6S/c1-21(29-22(2)36-26-11-4-7-16-38(26)23(29)3)35-24-9-8-10-25(30(24)32)39-28-20-33-27(19-34-28)37-17-14-31(15-18-37)12-5-6-13-31/h4,7-11,16,19-20,35H,1,3,5-6,12-15,17-18H2,2H3.

What are the key properties of 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline?

3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline has a molecular weight of 557.17 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chloro-N-[1-(2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-3-yl)ethenyl]aniline is sourced from PubChem (CID 166932745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).