3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C20H24ClN9O2 — CID 130461468

About 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461468) has the molecular formula C20H24ClN9O2 and a molecular weight of 457.93 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461468
• Molecular Formula: C20H24ClN9O2
• Molecular Weight: 457.93 g/mol
• Exact Mass: 457.17
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: CNc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1
• InChI: InChI=1S/C20H24ClN9O2/c1-24-12-4-2-3-11(9-12)18(32)30-7-5-20(6-8-30)10-25-19(29-20)28-17(31)13-15(22)27-16(23)14(21)26-13/h2-4,9,24H,5-8,10H2,1H3,(H4,22,23,27)(H2,25,28,29,31)
• InChIKey: DTQUEGPXFPZFBP-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 163.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.93
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461468) is 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CNc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is DTQUEGPXFPZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN9O2/c1-24-12-4-2-3-11(9-12)18(32)30-7-5-20(6-8-30)10-25-19(29-20)28-17(31)13-15(22)27-16(23)14(21)26-13/h2-4,9,24H,5-8,10H2,1H3,(H4,22,23,27)(H2,25,28,29,31).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 457.93 g/mol, XLogP of 0.70, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-(methylamino)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).