6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C25H22FN5O3 — CID 66762173

IUPAC6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1
InChIInChI=1S/C25H22FN5O3/c1-2-34-19-11-20(23(27)32)22-21(12-19)24(30-14-29-22)28-13-15-4-3-5-18(10-15)31-25(33)16-6-8-17(26)9-7-16/h3-12,14H,2,13H2,1H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyVPHVDXANMJOXMQ-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.13
Rot. Bonds8

About 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762173) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762173
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1
InChIInChI=1S/C25H22FN5O3/c1-2-34-19-11-20(23(27)32)22-21(12-19)24(30-14-29-22)28-13-15-4-3-5-18(10-15)31-25(33)16-6-8-17(26)9-7-16/h3-12,14H,2,13H2,1H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyVPHVDXANMJOXMQ-UHFFFAOYSA-N
XLogP4.13
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762173) is 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is CCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1.
What is the InChIKey of 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is VPHVDXANMJOXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-2-34-19-11-20(23(27)32)22-21(12-19)24(30-14-29-22)28-13-15-4-3-5-18(10-15)31-25(33)16-6-8-17(26)9-7-16/h3-12,14H,2,13H2,1H3,(H2,27,32)(H,31,33)(H,28,29,30).
What are the key properties of 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).