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

C41H49FN10O4 — CID 176885993

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

1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione (PubChem CID 176885993) has the molecular formula C41H49FN10O4 and a molecular weight of 764.91 g/mol. Its IUPAC name is 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 176885993
• Molecular Formula: C41H49FN10O4
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.39
• IUPAC Name: 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6cccc(N7CCC(=O)NC7=O)c6F)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C41H49FN10O4/c1-26-31-25-44-40(47-38(31)52(29-6-3-4-7-29)39(55)36(26)27(2)53)45-34-11-10-30(24-43-34)49-22-20-48(21-23-49)16-12-28-13-17-50(18-14-28)32-8-5-9-33(37(32)42)51-19-15-35(54)46-41(51)56/h5,8-11,24-25,28-29H,3-4,6-7,12-23H2,1-2H3,(H,46,54,56)(H,43,44,45,47)
• InChIKey: UDMFAZWEECXUQK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione (CID 176885993) is 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6cccc(N7CCC(=O)NC7=O)c6F)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is UDMFAZWEECXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN10O4/c1-26-31-25-44-40(47-38(31)52(29-6-3-4-7-29)39(55)36(26)27(2)53)45-34-11-10-30(24-43-34)49-22-20-48(21-23-49)16-12-28-13-17-50(18-14-28)32-8-5-9-33(37(32)42)51-19-15-35(54)46-41(51)56/h5,8-11,24-25,28-29H,3-4,6-7,12-23H2,1-2H3,(H,46,54,56)(H,43,44,45,47).

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

1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione has a molecular weight of 764.91 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176885993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).