1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C36H35FN8O3 — CID 57334875

IUPAC1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3)cc2)CC1
InChIInChI=1S/C36H35FN8O3/c1-43-13-15-45(16-14-43)35(46)25-6-10-28(11-7-25)40-36(47)39-27-8-4-24(5-9-27)33-41-32-22-29(26-3-2-12-38-23-26)31(37)21-30(32)34(42-33)44-17-19-48-20-18-44/h2-12,21-23H,13-20H2,1H3,(H2,39,40,47)
InChIKeyWDUXGHXBDIMRQO-UHFFFAOYSA-N
MW646.73 g/mol
LogP5.37
Rot. Bonds6

About 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 57334875) has the molecular formula C36H35FN8O3 and a molecular weight of 646.73 g/mol. Its IUPAC name is 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID57334875
Molecular FormulaC36H35FN8O3
Molecular Weight646.73 g/mol
Exact Mass646.28
IUPAC Name1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3)cc2)CC1
InChIInChI=1S/C36H35FN8O3/c1-43-13-15-45(16-14-43)35(46)25-6-10-28(11-7-25)40-36(47)39-27-8-4-24(5-9-27)33-41-32-22-29(26-3-2-12-38-23-26)31(37)21-30(32)34(42-33)44-17-19-48-20-18-44/h2-12,21-23H,13-20H2,1H3,(H2,39,40,47)
InChIKeyWDUXGHXBDIMRQO-UHFFFAOYSA-N
XLogP5.37
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea 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 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 57334875) is 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is WDUXGHXBDIMRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN8O3/c1-43-13-15-45(16-14-43)35(46)25-6-10-28(11-7-25)40-36(47)39-27-8-4-24(5-9-27)33-41-32-22-29(26-3-2-12-38-23-26)31(37)21-30(32)34(42-33)44-17-19-48-20-18-44/h2-12,21-23H,13-20H2,1H3,(H2,39,40,47).
What are the key properties of 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 646.73 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 57334875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).