tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride

C39H55ClN6O2 — CID 159333933

IUPACtert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride
SMILESC.C.Cc1cc2ncnc(C3=CCCN(C(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(C3=CCCNCC3)c2cc1C.Cl
InChIInChI=1S/C21H27N3O2.C16H19N3.2CH4.ClH/c1-14-11-17-18(12-15(14)2)22-13-23-19(17)16-7-6-9-24(10-8-16)20(25)26-21(3,4)5;1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-17-7-5-13;;;/h7,11-13H,6,8-10H2,1-5H3;4,8-10,17H,3,5-7H2,1-2H3;2*1H4;1H
InChIKeyMLPMXXFLWKZICJ-UHFFFAOYSA-N
MW675.36 g/mol
LogP9.37
Rot. Bonds2

About tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride

tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride (PubChem CID 159333933) has the molecular formula C39H55ClN6O2 and a molecular weight of 675.36 g/mol. Its IUPAC name is tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride
PubChem CID159333933
Molecular FormulaC39H55ClN6O2
Molecular Weight675.36 g/mol
Exact Mass674.41
IUPAC Nametert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride
SMILESC.C.Cc1cc2ncnc(C3=CCCN(C(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(C3=CCCNCC3)c2cc1C.Cl
InChIInChI=1S/C21H27N3O2.C16H19N3.2CH4.ClH/c1-14-11-17-18(12-15(14)2)22-13-23-19(17)16-7-6-9-24(10-8-16)20(25)26-21(3,4)5;1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-17-7-5-13;;;/h7,11-13H,6,8-10H2,1-5H3;4,8-10,17H,3,5-7H2,1-2H3;2*1H4;1H
InChIKeyMLPMXXFLWKZICJ-UHFFFAOYSA-N
XLogP9.37
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.36
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride with MolForge

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Related Compounds

N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24737670
N-[(1S)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24891701
Tert-butyl 4-({[4-({[2-(dimethylamino)-7-methylquinazolin-4-yl]amino}methyl)phenyl]amino}carbonyl)piperidine-1-carboxylate
CID 45487424
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
N-[(1R)-1-[4-[(7-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583603
N-[(1R)-1-[4-[(8-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583604
1-{(E)-amino[(4,6,7-trimethylquinazolin-2-yl)amino]methylidene}-3-cyclohexylurea
CID 135546026
tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
CID 155522396
Methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 155535119
US12053473, Example I-271
CID 155547315
4,6,7-trimethyl-N-[5-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]quinazolin-2-amine
CID 667110
tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
CID 155530423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride?
The IUPAC name of tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride (CID 159333933) is tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride is C.C.Cc1cc2ncnc(C3=CCCN(C(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(C3=CCCNCC3)c2cc1C.Cl.
What is the InChIKey of tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride?
The InChIKey is MLPMXXFLWKZICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C16H19N3.2CH4.ClH/c1-14-11-17-18(12-15(14)2)22-13-23-19(17)16-7-6-9-24(10-8-16)20(25)26-21(3,4)5;1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-17-7-5-13;;;/h7,11-13H,6,8-10H2,1-5H3;4,8-10,17H,3,5-7H2,1-2H3;2*1H4;1H.
What are the key properties of tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride?
tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride has a molecular weight of 675.36 g/mol, XLogP of 9.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxylate;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;hydrochloride is sourced from PubChem (CID 159333933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).