[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone

C30H23ClFN5O2 — CID 53303617

IUPAC[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)N1CCOCC1
InChIInChI=1S/C30H23ClFN5O2/c31-25-17-23(8-9-26(25)32)34-29-24-16-21(7-10-27(24)35-28(36-29)22-2-1-11-33-18-22)19-3-5-20(6-4-19)30(38)37-12-14-39-15-13-37/h1-11,16-18H,12-15H2,(H,34,35,36)
InChIKeyYIAXLIFBNIBDDN-UHFFFAOYSA-N
MW540.00 g/mol
LogP6.37
Rot. Bonds5

About [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 53303617) has the molecular formula C30H23ClFN5O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID53303617
Molecular FormulaC30H23ClFN5O2
Molecular Weight540.00 g/mol
Exact Mass539.15
IUPAC Name[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)N1CCOCC1
InChIInChI=1S/C30H23ClFN5O2/c31-25-17-23(8-9-26(25)32)34-29-24-16-21(7-10-27(24)35-28(36-29)22-2-1-11-33-18-22)19-3-5-20(6-4-19)30(38)37-12-14-39-15-13-37/h1-11,16-18H,12-15H2,(H,34,35,36)
InChIKeyYIAXLIFBNIBDDN-UHFFFAOYSA-N
XLogP6.37
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (CID 53303617) is [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc1)N1CCOCC1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is YIAXLIFBNIBDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN5O2/c31-25-17-23(8-9-26(25)32)34-29-24-16-21(7-10-27(24)35-28(36-29)22-2-1-11-33-18-22)19-3-5-20(6-4-19)30(38)37-12-14-39-15-13-37/h1-11,16-18H,12-15H2,(H,34,35,36).
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 540.00 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 53303617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).