1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione

C41H49FN12O4 — CID 170586258

About 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione

1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione (PubChem CID 170586258) has the molecular formula C41H49FN12O4 and a molecular weight of 792.92 g/mol. Its IUPAC name is 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione
• PubChem CID: 170586258
• Molecular Formula: C41H49FN12O4
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.40
• IUPAC Name: 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione
• SMILES: [H]/N=C(/c1cc(F)cc(N2CCN(C3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)CC2)c1NC)N1CCC(=O)NC1=O
• InChI: InChI=1S/C41H49FN12O4/c1-24-31-23-46-40(49-38(31)54(28-6-4-5-7-28)39(57)35(24)25(2)55)47-33-9-8-29(22-45-33)50-13-10-27(11-14-50)51-16-18-52(19-17-51)32-21-26(42)20-30(36(32)44-3)37(43)53-15-12-34(56)48-41(53)58/h8-9,20-23,27-28,43-44H,4-7,10-19H2,1-3H3,(H,48,56,58)(H,45,46,47,49)/b43-37-
• InChIKey: GPXNBYZDOSRKNO-KRVRMENKSA-N
• XLogP: 4.80
• TPSA: 184.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione (CID 170586258) is 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione is [H]/N=C(/c1cc(F)cc(N2CCN(C3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)CC2)c1NC)N1CCC(=O)NC1=O.

What is the InChIKey of 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?

The InChIKey is GPXNBYZDOSRKNO-KRVRMENKSA-N. The full InChI is InChI=1S/C41H49FN12O4/c1-24-31-23-46-40(49-38(31)54(28-6-4-5-7-28)39(57)35(24)25(2)55)47-33-9-8-29(22-45-33)50-13-10-27(11-14-50)51-16-18-52(19-17-51)32-21-26(42)20-30(36(32)44-3)37(43)53-15-12-34(56)48-41(53)58/h8-9,20-23,27-28,43-44H,4-7,10-19H2,1-3H3,(H,48,56,58)(H,45,46,47,49)/b43-37-.

What are the key properties of 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione?

1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione has a molecular weight of 792.92 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-4-yl]piperazin-1-yl]-5-fluoro-2-(methylamino)benzenecarboximidoyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170586258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).