N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide

C32H36FN7O5 — CID 24885016

IUPACN-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1
InChIInChI=1S/C32H36FN7O5/c1-5-34-31(42)37-16-18-38(19-17-37)40-29(36-26-9-7-6-8-25(26)30(40)41)21(2)39(27-15-14-24(44-3)20-28(27)45-4)32(43)35-23-12-10-22(33)11-13-23/h6-15,20-21H,5,16-19H2,1-4H3,(H,34,42)(H,35,43)
InChIKeyUSVYTPWVNKIUNR-UHFFFAOYSA-N
MW617.68 g/mol
LogP4.34
Rot. Bonds8

About N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide

N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide (PubChem CID 24885016) has the molecular formula C32H36FN7O5 and a molecular weight of 617.68 g/mol. Its IUPAC name is N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide
PubChem CID24885016
Molecular FormulaC32H36FN7O5
Molecular Weight617.68 g/mol
Exact Mass617.28
IUPAC NameN-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1
InChIInChI=1S/C32H36FN7O5/c1-5-34-31(42)37-16-18-38(19-17-37)40-29(36-26-9-7-6-8-25(26)30(40)41)21(2)39(27-15-14-24(44-3)20-28(27)45-4)32(43)35-23-12-10-22(33)11-13-23/h6-15,20-21H,5,16-19H2,1-4H3,(H,34,42)(H,35,43)
InChIKeyUSVYTPWVNKIUNR-UHFFFAOYSA-N
XLogP4.34
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide (CID 24885016) is N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide is CCNC(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1.
What is the InChIKey of N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide?
The InChIKey is USVYTPWVNKIUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O5/c1-5-34-31(42)37-16-18-38(19-17-37)40-29(36-26-9-7-6-8-25(26)30(40)41)21(2)39(27-15-14-24(44-3)20-28(27)45-4)32(43)35-23-12-10-22(33)11-13-23/h6-15,20-21H,5,16-19H2,1-4H3,(H,34,42)(H,35,43).
What are the key properties of N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide?
N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 24885016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).