1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

C30H32ClFN6O4 — CID 10257924

IUPAC1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C30H32ClFN6O4/c1-19(28-34-25-17-20(31)5-11-24(25)29(39)38(28)36-15-13-35(2)14-16-36)37(26-12-10-23(41-3)18-27(26)42-4)30(40)33-22-8-6-21(32)7-9-22/h5-12,17-19H,13-16H2,1-4H3,(H,33,40)
InChIKeyOQWUMKSJHPGZPD-UHFFFAOYSA-N
MW595.08 g/mol
LogP4.89
Rot. Bonds7

About 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 10257924) has the molecular formula C30H32ClFN6O4 and a molecular weight of 595.08 g/mol. Its IUPAC name is 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
PubChem CID10257924
Molecular FormulaC30H32ClFN6O4
Molecular Weight595.08 g/mol
Exact Mass594.22
IUPAC Name1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C30H32ClFN6O4/c1-19(28-34-25-17-20(31)5-11-24(25)29(39)38(28)36-15-13-35(2)14-16-36)37(26-12-10-23(41-3)18-27(26)42-4)30(40)33-22-8-6-21(32)7-9-22/h5-12,17-19H,13-16H2,1-4H3,(H,33,40)
InChIKeyOQWUMKSJHPGZPD-UHFFFAOYSA-N
XLogP4.89
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.08
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 10257924) is 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C)CC2)c(OC)c1.
What is the InChIKey of 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The InChIKey is OQWUMKSJHPGZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O4/c1-19(28-34-25-17-20(31)5-11-24(25)29(39)38(28)36-15-13-35(2)14-16-36)37(26-12-10-23(41-3)18-27(26)42-4)30(40)33-22-8-6-21(32)7-9-22/h5-12,17-19H,13-16H2,1-4H3,(H,33,40).
What are the key properties of 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea has a molecular weight of 595.08 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 10257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).