1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen

C35H42FN7O5 — CID 162001891

About 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen (PubChem CID 162001891) has the molecular formula C35H42FN7O5 and a molecular weight of 659.76 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen
• PubChem CID: 162001891
• Molecular Formula: C35H42FN7O5
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.32
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen
• SMILES: COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C3CCCNC3)CC2)c(OC)c1.[H][H]
• InChI: InChI=1S/C35H40FN7O5.H2/c1-23(42(30-15-14-27(47-2)21-31(30)48-3)35(46)38-26-12-10-25(36)11-13-26)32-39-29-9-5-4-8-28(29)34(45)43(32)41-19-17-40(18-20-41)33(44)24-7-6-16-37-22-24;/h4-5,8-15,21,23-24,37H,6-7,16-20,22H2,1-3H3,(H,38,46);1H
• InChIKey: YSIBLQQPWMVGKU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen (CID 162001891) is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C3CCCNC3)CC2)c(OC)c1.[H][H].

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen?

The InChIKey is YSIBLQQPWMVGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O5.H2/c1-23(42(30-15-14-27(47-2)21-31(30)48-3)35(46)38-26-12-10-25(36)11-13-26)32-39-29-9-5-4-8-28(29)34(45)43(32)41-19-17-40(18-20-41)33(44)24-7-6-16-37-22-24;/h4-5,8-15,21,23-24,37H,6-7,16-20,22H2,1-3H3,(H,38,46);1H.

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen?

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen has a molecular weight of 659.76 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen is sourced from PubChem (CID 162001891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).