4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine

C31H36FN5 — CID 162766604

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine
SMILESCCCN(CCC)c1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(C)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C31H36FN5/c1-4-14-36(15-5-2)31-34-29-26(30(35-31)37-18-22-10-11-23(19-37)33-22)13-12-25(28(29)32)27-17-20(3)16-21-8-6-7-9-24(21)27/h6-9,12-13,16-17,22-23,33H,4-5,10-11,14-15,18-19H2,1-3H3
InChIKeyISHJSJTXYIMTSN-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.46
Rot. Bonds7

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine (PubChem CID 162766604) has the molecular formula C31H36FN5 and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine
PubChem CID162766604
Molecular FormulaC31H36FN5
Molecular Weight497.66 g/mol
Exact Mass497.30
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine
SMILESCCCN(CCC)c1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(C)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C31H36FN5/c1-4-14-36(15-5-2)31-34-29-26(30(35-31)37-18-22-10-11-23(19-37)33-22)13-12-25(28(29)32)27-17-20(3)16-21-8-6-7-9-24(21)27/h6-9,12-13,16-17,22-23,33H,4-5,10-11,14-15,18-19H2,1-3H3
InChIKeyISHJSJTXYIMTSN-UHFFFAOYSA-N
XLogP6.46
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine with MolForge

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Related Compounds

6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
N-(1-phenylethyl)-2-(piperazin-1-yl)quinazolin-4-amine
CID 2950121
6-[(1-Naphthylamino)methyl]-2,4-diaminoquinazoline
CID 457341
4-(4-Methylpiperazin-1-yl)-7-phenylquinazolin-2-amine
CID 49841610
7-(2,6-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841611
4-(4-Methylpiperazin-1-yl)-8-phenylquinazolin-2-amine
CID 49841720
8-(2,6-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841721
N'-[2-(7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255021
N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255291
N'-[2-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255590
N-benzyl-2-(2,4-dimethylindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 90032634
N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}ethane-1,2-diamine
CID 121453025

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine (CID 162766604) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine is CCCN(CCC)c1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(C)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine?
The InChIKey is ISHJSJTXYIMTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5/c1-4-14-36(15-5-2)31-34-29-26(30(35-31)37-18-22-10-11-23(19-37)33-22)13-12-25(28(29)32)27-17-20(3)16-21-8-6-7-9-24(21)27/h6-9,12-13,16-17,22-23,33H,4-5,10-11,14-15,18-19H2,1-3H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine has a molecular weight of 497.66 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine is sourced from PubChem (CID 162766604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).