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

C29H53F2N9O2 — CID 163858804

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

3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 163858804) has the molecular formula C29H53F2N9O2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 163858804
• Molecular Formula: C29H53F2N9O2
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.43
• IUPAC Name: 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CN1CCN(C(=O)C2(C)CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCC3)CC2)CC1
• InChI: InChI=1S/C29H53F2N9O2/c1-29(28(42)39-13-11-37(2)12-14-39)7-9-38(10-8-29)24-21(31)16-34-17-22(24)36-27(41)23(25(32)33)26-35-15-19(30)18-40(26)20-5-3-4-6-20/h19-26,34-35H,3-18,32-33H2,1-2H3,(H,36,41)
• InChIKey: PASGFRVHDHISRH-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 135.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 163858804) is 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C(=O)C2(C)CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)CN3C3CCCC3)CC2)CC1.

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

The InChIKey is PASGFRVHDHISRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F2N9O2/c1-29(28(42)39-13-11-37(2)12-14-39)7-9-38(10-8-29)24-21(31)16-34-17-22(24)36-27(41)23(25(32)33)26-35-15-19(30)18-40(26)20-5-3-4-6-20/h19-26,34-35H,3-18,32-33H2,1-2H3,(H,36,41).

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

3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 597.80 g/mol, XLogP of -0.97, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-methyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 163858804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).