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

C32H29FN8O3 — CID 67514565

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

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

N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide (PubChem CID 67514565) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide
PubChem CID67514565
Molecular FormulaC32H29FN8O3
Molecular Weight592.64 g/mol
Exact Mass592.23
IUPAC NameN-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-20(42)40(2)25-9-7-24(8-10-25)37-32(43)36-23-5-3-21(4-6-23)30-38-29-16-26(22-17-34-19-35-18-22)28(33)15-27(29)31(39-30)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,37,43)
InChIKeyLFLMKFAEBGWVDH-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methyl-N-[4-[[4-[7-(5-methylfuran-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67516168
1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 68918416
N-methyl-N-[4-[[4-[7-(2-methyl-3,4-dihydropyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 68917875
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-[4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 67515024
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
N-[4-[[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67516188
2-fluoro-4-[[4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335480
N-[4-[[4-[7-(5-methylfuran-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 57335185

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide (CID 67514565) is N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide?
The InChIKey is LFLMKFAEBGWVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-20(42)40(2)25-9-7-24(8-10-25)37-32(43)36-23-5-3-21(4-6-23)30-38-29-16-26(22-17-34-19-35-18-22)28(33)15-27(29)31(39-30)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 N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide?
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide has a molecular weight of 592.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 67514565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).