tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate

C27H32ClFN6O4 — CID 69047412

IUPACtert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
SMILESCNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32ClFN6O4/c1-26(2,3)39-25(37)35-13-27(14-35,24(36)30-4)34(5)12-16-10-17-20(11-21(16)38-6)31-15-32-23(17)33-19-9-7-8-18(28)22(19)29/h7-11,15H,12-14H2,1-6H3,(H,30,36)(H,31,32,33)
InChIKeyDHHCYEYPSSJHNN-UHFFFAOYSA-N
MW559.04 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate

tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate (PubChem CID 69047412) has the molecular formula C27H32ClFN6O4 and a molecular weight of 559.04 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
PubChem CID69047412
Molecular FormulaC27H32ClFN6O4
Molecular Weight559.04 g/mol
Exact Mass558.22
IUPAC Nametert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
SMILESCNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32ClFN6O4/c1-26(2,3)39-25(37)35-13-27(14-35,24(36)30-4)34(5)12-16-10-17-20(11-21(16)38-6)31-15-32-23(17)33-19-9-7-8-18(28)22(19)29/h7-11,15H,12-14H2,1-6H3,(H,30,36)(H,31,32,33)
InChIKeyDHHCYEYPSSJHNN-UHFFFAOYSA-N
XLogP4.34
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
CID 69048108
ethane;3-[[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N-methylpiperidine-3-carboxamide
CID 143086472
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166539413
4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(cyclopropylmethyl)piperidine-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-4-carboxamide
CID 160909883
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate (CID 69047412) is tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate is CNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate?
The InChIKey is DHHCYEYPSSJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O4/c1-26(2,3)39-25(37)35-13-27(14-35,24(36)30-4)34(5)12-16-10-17-20(11-21(16)38-6)31-15-32-23(17)33-19-9-7-8-18(28)22(19)29/h7-11,15H,12-14H2,1-6H3,(H,30,36)(H,31,32,33).
What are the key properties of tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate?
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate has a molecular weight of 559.04 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate is sourced from PubChem (CID 69047412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).