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

C32H28F2N8O3 — CID 57334727

IUPAC4-[[2-fluoro-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)cc2F)cc1
InChIInChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-3-6-22(7-4-19)37-32(44)39-27-8-5-20(13-26(27)34)29-38-28-15-23(21-16-35-18-36-17-21)25(33)14-24(28)30(40-29)42-9-11-45-12-10-42/h3-8,13-18H,9-12H2,1-2H3,(H2,37,39,44)
InChIKeyKENVASBIURMSBA-UHFFFAOYSA-N
MW610.63 g/mol
LogP5.21
Rot. Bonds6

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

4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57334727) has the molecular formula C32H28F2N8O3 and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57334727
Molecular FormulaC32H28F2N8O3
Molecular Weight610.63 g/mol
Exact Mass610.23
IUPAC Name4-[[2-fluoro-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)cc2F)cc1
InChIInChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-3-6-22(7-4-19)37-32(44)39-27-8-5-20(13-26(27)34)29-38-28-15-23(21-16-35-18-36-17-21)25(33)14-24(28)30(40-29)42-9-11-45-12-10-42/h3-8,13-18H,9-12H2,1-2H3,(H2,37,39,44)
InChIKeyKENVASBIURMSBA-UHFFFAOYSA-N
XLogP5.21
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
CID 24963046
Sgi-1027
CID 24858111
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
4-Azanyl-6-[[(1~{s})-1-(6-Fluoranyl-3-Phenyl-4-Piperazin-1-Ylcarbonyl-Quinolin-2-Yl)ethyl]amino]pyrimidine-5-Carbonitrile
CID 49872646
2-fluoro-N-{2-[5-methyl-6-(morpholin-4-yl)pyridin-3-yl]propan-2-yl}-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 16748745
N-(2-Methoxyethyl)-4-[(6-Pyridin-4-Ylquinazolin-2-Yl)amino]benzamide
CID 24891645
5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide
CID 58829329
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57334727) is 4-[[2-fluoro-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-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-fluoro-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)cc2F)cc1.
What is the InChIKey of 4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is KENVASBIURMSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-3-6-22(7-4-19)37-32(44)39-27-8-5-20(13-26(27)34)29-38-28-15-23(21-16-35-18-36-17-21)25(33)14-24(28)30(40-29)42-9-11-45-12-10-42/h3-8,13-18H,9-12H2,1-2H3,(H2,37,39,44).
What are the key properties of 4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 610.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57334727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).