4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine

C30H42BrN5O — CID 165134670

IUPAC4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine
SMILESCOc1cc2c(NCc3cccc(Br)c3)nc(C)nc2cc1N(C)CCCCCCCN1CCCCC1
InChIInChI=1S/C30H42BrN5O/c1-23-33-27-21-28(35(2)15-8-5-4-6-9-16-36-17-10-7-11-18-36)29(37-3)20-26(27)30(34-23)32-22-24-13-12-14-25(31)19-24/h12-14,19-21H,4-11,15-18,22H2,1-3H3,(H,32,33,34)
InChIKeyVCBHIWKXWDVWAV-UHFFFAOYSA-N
MW568.60 g/mol
LogP7.19
Rot. Bonds13

About 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine

4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine (PubChem CID 165134670) has the molecular formula C30H42BrN5O and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine
PubChem CID165134670
Molecular FormulaC30H42BrN5O
Molecular Weight568.60 g/mol
Exact Mass567.26
IUPAC Name4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine
SMILESCOc1cc2c(NCc3cccc(Br)c3)nc(C)nc2cc1N(C)CCCCCCCN1CCCCC1
InChIInChI=1S/C30H42BrN5O/c1-23-33-27-21-28(35(2)15-8-5-4-6-9-16-36-17-10-7-11-18-36)29(37-3)20-26(27)30(34-23)32-22-24-13-12-14-25(31)19-24/h12-14,19-21H,4-11,15-18,22H2,1-3H3,(H,32,33,34)
InChIKeyVCBHIWKXWDVWAV-UHFFFAOYSA-N
XLogP7.19
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-bromophenyl)methylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylpropanamide
CID 171600533
6,7-dimethoxy-2-N-methyl-2-N-(4-pyrrolidin-1-ylbutyl)-4-N-(5-pyrrolidin-1-ylpentyl)quinazoline-2,4-diamine
CID 122191704
2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 165134680
N-[(3-bromophenyl)methyl]-6-[2-(dimethylamino)ethoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146212990
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
N-[(3-bromophenyl)methyl]-6-methoxy-2-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 146212943
N-[[3-[(E)-2-cyclopropylethenyl]phenyl]methyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 142433057
6,7-dimethoxy-N-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-2-methylquinazolin-4-amine;ethane
CID 142432906
4-N-[(3-bromophenyl)methyl]-2,6-dimethylpyrimidine-4,5-diamine
CID 158200511
6,7-dimethoxy-N-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003457
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-6-yl]-N-methylcyclohexa-1,5-diene-1-carboxamide
CID 162608398
N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
CID 43230231

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine?
The IUPAC name of 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine (CID 165134670) is 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine?
The canonical SMILES for 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine is COc1cc2c(NCc3cccc(Br)c3)nc(C)nc2cc1N(C)CCCCCCCN1CCCCC1.
What is the InChIKey of 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine?
The InChIKey is VCBHIWKXWDVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN5O/c1-23-33-27-21-28(35(2)15-8-5-4-6-9-16-36-17-10-7-11-18-36)29(37-3)20-26(27)30(34-23)32-22-24-13-12-14-25(31)19-24/h12-14,19-21H,4-11,15-18,22H2,1-3H3,(H,32,33,34).
What are the key properties of 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine?
4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine has a molecular weight of 568.60 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromophenyl)methyl]-6-methoxy-7-N,2-dimethyl-7-N-(7-piperidin-1-ylheptyl)quinazoline-4,7-diamine is sourced from PubChem (CID 165134670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).