4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde

C29H29ClFN5O3 — CID 167075240

About 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde

4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde (PubChem CID 167075240) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde
• PubChem CID: 167075240
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde
• SMILES: CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C=O)CC2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
• InChI: InChI=1S/C29H29ClFN5O3/c1-4-18-8-6-9-19(5-2)26(18)36-28-20(14-21(30)25(32-28)24-22(31)10-7-11-23(24)38)27(33-29(36)39)35-13-12-34(16-37)15-17(35)3/h6-11,14,16-17,38H,4-5,12-13,15H2,1-3H3
• InChIKey: AQEWZUZYNYRJMR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

The IUPAC name of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde (CID 167075240) is 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde.

What is the SMILES notation for 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

The canonical SMILES for 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde is CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C=O)CC2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21.

What is the InChIKey of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

The InChIKey is AQEWZUZYNYRJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-4-18-8-6-9-19(5-2)26(18)36-28-20(14-21(30)25(32-28)24-22(31)10-7-11-23(24)38)27(33-29(36)39)35-13-12-34(16-37)15-17(35)3/h6-11,14,16-17,38H,4-5,12-13,15H2,1-3H3.

What are the key properties of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde?

4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde has a molecular weight of 550.03 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 167075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).