3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide

C31H54F2N10O2 — CID 155150596

About 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide

3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 155150596) has the molecular formula C31H54F2N10O2 and a molecular weight of 636.84 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide
• PubChem CID: 155150596
• Molecular Formula: C31H54F2N10O2
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.44
• IUPAC Name: 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide
• SMILES: CN1CCN(C(=O)C2(C#N)CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCCC3)CC2)CC1
• InChI: InChI=1S/C31H54F2N10O2/c1-40-12-14-42(15-13-40)30(45)31(20-34)8-10-41(11-9-31)26-23(33)17-37-18-24(26)39-29(44)25(27(35)36)28-38-16-21(32)19-43(28)22-6-4-2-3-5-7-22/h21-28,37-38H,2-19,35-36H2,1H3,(H,39,44)
• InChIKey: CYJCGAIXFLHFTC-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 159.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide (CID 155150596) is 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide is CN1CCN(C(=O)C2(C#N)CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCCCC3)CC2)CC1.

What is the InChIKey of 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The InChIKey is CYJCGAIXFLHFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2N10O2/c1-40-12-14-42(15-13-40)30(45)31(20-34)8-10-41(11-9-31)26-23(33)17-37-18-24(26)39-29(44)25(27(35)36)28-38-16-21(32)19-43(28)22-6-4-2-3-5-7-22/h21-28,37-38H,2-19,35-36H2,1H3,(H,39,44).

What are the key properties of 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide has a molecular weight of 636.84 g/mol, XLogP of -0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 155150596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).