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

C34H34FN7O4 — CID 167766085

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

(E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione (PubChem CID 167766085) has the molecular formula C34H34FN7O4 and a molecular weight of 623.69 g/mol. Its IUPAC name is (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione
• PubChem CID: 167766085
• Molecular Formula: C34H34FN7O4
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.27
• IUPAC Name: (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccc(F)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C34H34FN7O4/c1-21-27-20-37-34(39-32(27)42(25-5-3-4-6-25)33(46)31(21)22(2)43)38-29-13-11-26(19-36-29)40-15-17-41(18-16-40)30(45)14-12-28(44)23-7-9-24(35)10-8-23/h7-14,19-20,25H,3-6,15-18H2,1-2H3,(H,36,37,38,39)/b14-12+
• InChIKey: CKGVPNCPRHCOSZ-WYMLVPIESA-N
• XLogP: 4.78
• TPSA: 130.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione (CID 167766085) is (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione.

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

The canonical SMILES for (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccc(F)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is CKGVPNCPRHCOSZ-WYMLVPIESA-N. The full InChI is InChI=1S/C34H34FN7O4/c1-21-27-20-37-34(39-32(27)42(25-5-3-4-6-25)33(46)31(21)22(2)43)38-29-13-11-26(19-36-29)40-15-17-41(18-16-40)30(45)14-12-28(44)23-7-9-24(35)10-8-23/h7-14,19-20,25H,3-6,15-18H2,1-2H3,(H,36,37,38,39)/b14-12+.

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

(E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione has a molecular weight of 623.69 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-4-(4-fluorophenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 167766085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).