4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide

C27H26FN5O4 — CID 66763334

IUPAC4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
SMILESCOCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2F)c1
InChIInChI=1S/C27H26FN5O4/c1-36-12-11-23(33-26-21-8-4-7-20(25(29)34)24(21)30-15-31-26)16-5-3-6-17(13-16)32-27(35)19-10-9-18(37-2)14-22(19)28/h3-10,13-15,23H,11-12H2,1-2H3,(H2,29,34)(H,32,35)(H,30,31,33)
InChIKeyDLYWLUNYSQBOLW-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.32
Rot. Bonds10

About 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide (PubChem CID 66763334) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
PubChem CID66763334
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
SMILESCOCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2F)c1
InChIInChI=1S/C27H26FN5O4/c1-36-12-11-23(33-26-21-8-4-7-20(25(29)34)24(21)30-15-31-26)16-5-3-6-17(13-16)32-27(35)19-10-9-18(37-2)14-22(19)28/h3-10,13-15,23H,11-12H2,1-2H3,(H2,29,34)(H,32,35)(H,30,31,33)
InChIKeyDLYWLUNYSQBOLW-UHFFFAOYSA-N
XLogP4.32
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide (CID 66763334) is 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide is COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2F)c1.
What is the InChIKey of 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
The InChIKey is DLYWLUNYSQBOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-36-12-11-23(33-26-21-8-4-7-20(25(29)34)24(21)30-15-31-26)16-5-3-6-17(13-16)32-27(35)19-10-9-18(37-2)14-22(19)28/h3-10,13-15,23H,11-12H2,1-2H3,(H2,29,34)(H,32,35)(H,30,31,33).
What are the key properties of 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).