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

C35H32FN7O3 — CID 68918416

IUPAC1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc(F)c(-c4cccnc4)cc3n2)cc1
InChIInChI=1S/C35H32FN7O3/c36-30-20-29-31(21-28(30)25-4-3-13-37-22-25)40-32(41-33(29)42-16-18-46-19-17-42)23-5-9-26(10-6-23)38-35(45)39-27-11-7-24(8-12-27)34(44)43-14-1-2-15-43/h3-13,20-22H,1-2,14-19H2,(H2,38,39,45)
InChIKeyQZHLWQLILKXLLB-UHFFFAOYSA-N
MW617.69 g/mol
LogP6.21
Rot. Bonds6

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

1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 68918416) has the molecular formula C35H32FN7O3 and a molecular weight of 617.69 g/mol. Its IUPAC name is 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID68918416
Molecular FormulaC35H32FN7O3
Molecular Weight617.69 g/mol
Exact Mass617.26
IUPAC Name1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc(F)c(-c4cccnc4)cc3n2)cc1
InChIInChI=1S/C35H32FN7O3/c36-30-20-29-31(21-28(30)25-4-3-13-37-22-25)40-32(41-33(29)42-16-18-46-19-17-42)23-5-9-26(10-6-23)38-35(45)39-27-11-7-24(8-12-27)34(44)43-14-1-2-15-43/h3-13,20-22H,1-2,14-19H2,(H2,38,39,45)
InChIKeyQZHLWQLILKXLLB-UHFFFAOYSA-N
XLogP6.21
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335900
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 123932852
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide
CID 67514565
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586
N-[4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 67515024
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
3-fluoro-4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67518025
phenyl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 2480686
N-[4-[[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67516188

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-(pyrrolidine-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-(pyrrolidine-1-carbonyl)phenyl]urea (CID 68918416) is 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-1-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc(F)c(-c4cccnc4)cc3n2)cc1.
What is the InChIKey of 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is QZHLWQLILKXLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN7O3/c36-30-20-29-31(21-28(30)25-4-3-13-37-22-25)40-32(41-33(29)42-16-18-46-19-17-42)23-5-9-26(10-6-23)38-35(45)39-27-11-7-24(8-12-27)34(44)43-14-1-2-15-43/h3-13,20-22H,1-2,14-19H2,(H2,38,39,45).
What are the key properties of 1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 617.69 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 68918416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).