1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea

C34H37F2N7O5 — CID 20619912

IUPAC1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(F)ccc3c(=O)n2N2CCN(C(=O)C3CCCN3)CC2)c(OC)c1
InChIInChI=1S/C34H37F2N7O5/c1-21(42(29-13-11-25(47-2)20-30(29)48-3)34(46)38-24-9-6-22(35)7-10-24)31-39-28-19-23(36)8-12-26(28)32(44)43(31)41-17-15-40(16-18-41)33(45)27-5-4-14-37-27/h6-13,19-21,27,37H,4-5,14-18H2,1-3H3,(H,38,46)
InChIKeyQVUSOKYXMHUDGM-UHFFFAOYSA-N
MW661.71 g/mol
LogP4.02
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea

1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea (PubChem CID 20619912) has the molecular formula C34H37F2N7O5 and a molecular weight of 661.71 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea
PubChem CID20619912
Molecular FormulaC34H37F2N7O5
Molecular Weight661.71 g/mol
Exact Mass661.28
IUPAC Name1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(F)ccc3c(=O)n2N2CCN(C(=O)C3CCCN3)CC2)c(OC)c1
InChIInChI=1S/C34H37F2N7O5/c1-21(42(29-13-11-25(47-2)20-30(29)48-3)34(46)38-24-9-6-22(35)7-10-24)31-39-28-19-23(36)8-12-26(28)32(44)43(31)41-17-15-40(16-18-41)33(45)27-5-4-14-37-27/h6-13,19-21,27,37H,4-5,14-18H2,1-3H3,(H,38,46)
InChIKeyQVUSOKYXMHUDGM-UHFFFAOYSA-N
XLogP4.02
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.71
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea (CID 20619912) is 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(F)ccc3c(=O)n2N2CCN(C(=O)C3CCCN3)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea?
The InChIKey is QVUSOKYXMHUDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O5/c1-21(42(29-13-11-25(47-2)20-30(29)48-3)34(46)38-24-9-6-22(35)7-10-24)31-39-28-19-23(36)8-12-26(28)32(44)43(31)41-17-15-40(16-18-41)33(45)27-5-4-14-37-27/h6-13,19-21,27,37H,4-5,14-18H2,1-3H3,(H,38,46).
What are the key properties of 1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea?
1-(2,4-dimethoxyphenyl)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea has a molecular weight of 661.71 g/mol, XLogP of 4.02, 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)-1-[1-[7-fluoro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 20619912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).