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

C23H37ClFN9O2 — CID 90212076

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

3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90212076) has the molecular formula C23H37ClFN9O2 and a molecular weight of 526.06 g/mol. Its IUPAC name is 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
• PubChem CID: 90212076
• Molecular Formula: C23H37ClFN9O2
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
• SMILES: CN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(Cl)CN3)CC2)CC1
• InChI: InChI=1S/C23H37ClFN9O2/c1-32-6-8-34(9-7-32)23(36)14-2-4-33(5-3-14)19-16(25)12-28-13-17(19)31-22(35)18(20(26)27)21-29-10-15(24)11-30-21/h12-15,18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35)
• InChIKey: JRRQOTJOGKYZAM-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 144.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide (CID 90212076) is 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide is CN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N)C3NCC(Cl)CN3)CC2)CC1.

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

The InChIKey is JRRQOTJOGKYZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClFN9O2/c1-32-6-8-34(9-7-32)23(36)14-2-4-33(5-3-14)19-16(25)12-28-13-17(19)31-22(35)18(20(26)27)21-29-10-15(24)11-30-21/h12-15,18,20-21,29-30H,2-11,26-27H2,1H3,(H,31,35).

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

3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 526.06 g/mol, XLogP of -0.86, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90212076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).