3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C19H28ClN9O2S — CID 130461610

About 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461610) has the molecular formula C19H28ClN9O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-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-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461610
• Molecular Formula: C19H28ClN9O2S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.18
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: CN/C(C)=C(\S)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
• InChI: InChI=1S/C19H28ClN9O2S/c1-10(23-2)11(32)3-4-12(30)29-7-5-19(6-8-29)9-24-18(28-19)27-17(31)13-15(21)26-16(22)14(20)25-13/h23,32H,3-9H2,1-2H3,(H4,21,22,26)(H2,24,27,28,31)/b11-10-
• InChIKey: QFYDFWZYANUAGO-KHPPLWFESA-N
• XLogP: 0.51
• TPSA: 163.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-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-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461610) is 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-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-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-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-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CN/C(C)=C(\S)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is QFYDFWZYANUAGO-KHPPLWFESA-N. The full InChI is InChI=1S/C19H28ClN9O2S/c1-10(23-2)11(32)3-4-12(30)29-7-5-19(6-8-29)9-24-18(28-19)27-17(31)13-15(21)26-16(22)14(20)25-13/h23,32H,3-9H2,1-2H3,(H4,21,22,26)(H2,24,27,28,31)/b11-10-.

What are the key properties of 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 0.51, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[(Z)-5-(methylamino)-4-sulfanylhex-4-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).