4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide

C32H29FN8O3 — CID 57335900

IUPAC4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-40(2)31(42)21-5-9-24(10-6-21)37-32(43)36-23-7-3-20(4-8-23)29-38-28-16-25(22-17-34-19-35-18-22)27(33)15-26(28)30(39-29)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,37,43)
InChIKeyNLIWPUHBJPERSW-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.08
Rot. Bonds6

About 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335900) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57335900
Molecular FormulaC32H29FN8O3
Molecular Weight592.64 g/mol
Exact Mass592.23
IUPAC Name4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-40(2)31(42)21-5-9-24(10-6-21)37-32(43)36-23-7-3-20(4-8-23)29-38-28-16-25(22-17-34-19-35-18-22)27(33)15-26(28)30(39-29)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,37,43)
InChIKeyNLIWPUHBJPERSW-UHFFFAOYSA-N
XLogP5.08
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide
CID 67514565
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 123932852
3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 67516087
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760
1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 68918416
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
4-[[4-[7-(furan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515033
4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335029
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
2-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335480
N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
CID 57335758
4-[[2-fluoro-4-[7-[5-(2-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515506

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335900) is 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1.
What is the InChIKey of 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is NLIWPUHBJPERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-40(2)31(42)21-5-9-24(10-6-21)37-32(43)36-23-7-3-20(4-8-23)29-38-28-16-25(22-17-34-19-35-18-22)27(33)15-26(28)30(39-29)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,37,43).
What are the key properties of 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 592.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).