(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one

C31H33ClF2N6O3 — CID 169127860

About (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one

(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one (PubChem CID 169127860) has the molecular formula C31H33ClF2N6O3 and a molecular weight of 611.09 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one
• PubChem CID: 169127860
• Molecular Formula: C31H33ClF2N6O3
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.23
• IUPAC Name: (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one
• SMILES: CCCN(C/C=C/C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1)CCO
• InChI: InChI=1S/C31H33ClF2N6O3/c1-3-11-38(17-18-41)12-5-8-24(42)39-13-15-40(16-14-39)30-22-19-35-28(27(34)29(22)36-31(37-30)43-2)21-7-4-6-20-9-10-23(33)26(32)25(20)21/h4-10,19,41H,3,11-18H2,1-2H3/b8-5+
• InChIKey: UDMXFFCZGUHZED-VMPITWQZSA-N
• XLogP: 4.69
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one (CID 169127860) is (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one is CCCN(C/C=C/C(=O)N1CCN(c2nc(OC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1)CCO.

What is the InChIKey of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one?

The InChIKey is UDMXFFCZGUHZED-VMPITWQZSA-N. The full InChI is InChI=1S/C31H33ClF2N6O3/c1-3-11-38(17-18-41)12-5-8-24(42)39-13-15-40(16-14-39)30-22-19-35-28(27(34)29(22)36-31(37-30)43-2)21-7-4-6-20-9-10-23(33)26(32)25(20)21/h4-10,19,41H,3,11-18H2,1-2H3/b8-5+.

What are the key properties of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one?

(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one has a molecular weight of 611.09 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one is sourced from PubChem (CID 169127860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).