1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine

C16H20BrFN4S — CID 142582658

IUPAC1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
SMILESCSNCC1(C)CCCN(c2ncnc3cc(F)c(Br)cc23)C1
InChIInChI=1S/C16H20BrFN4S/c1-16(8-21-23-2)4-3-5-22(9-16)15-11-6-12(17)13(18)7-14(11)19-10-20-15/h6-7,10,21H,3-5,8-9H2,1-2H3
InChIKeyNSBSBUQYGOLFES-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.01
Rot. Bonds4

About 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine

1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine (PubChem CID 142582658) has the molecular formula C16H20BrFN4S and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
PubChem CID142582658
Molecular FormulaC16H20BrFN4S
Molecular Weight399.33 g/mol
Exact Mass398.06
IUPAC Name1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
SMILESCSNCC1(C)CCCN(c2ncnc3cc(F)c(Br)cc23)C1
InChIInChI=1S/C16H20BrFN4S/c1-16(8-21-23-2)4-3-5-22(9-16)15-11-6-12(17)13(18)7-14(11)19-10-20-15/h6-7,10,21H,3-5,8-9H2,1-2H3
InChIKeyNSBSBUQYGOLFES-UHFFFAOYSA-N
XLogP4.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine with MolForge

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Related Compounds

Smer 28
CID 1560402
6-Bromo-4-(4-methylpiperazin-1-yl)quinazoline
CID 720655
6-bromo-N-m-tolylquinazolin-4-amine
CID 720633
6-bromo-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 2072948
3-[[6-Bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
CID 146027026
N-Benzyl-6-bromoquinazolin-4-amine
CID 720645
6-bromo-N-(propan-2-yl)quinazolin-4-amine
CID 728950
6-bromo-N,N-diethylquinazolin-4-amine
CID 728962
6-Bromo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)quinazoline
CID 3252078
8-Bromo-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841609
4-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-methylquinazoline
CID 71542984
1-N-(6-bromoquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 121254788

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
The IUPAC name of 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine (CID 142582658) is 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
The canonical SMILES for 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine is CSNCC1(C)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.
What is the InChIKey of 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
The InChIKey is NSBSBUQYGOLFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4S/c1-16(8-21-23-2)4-3-5-22(9-16)15-11-6-12(17)13(18)7-14(11)19-10-20-15/h6-7,10,21H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine has a molecular weight of 399.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 142582658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).