3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine

C34H43FN6 — CID 162766671

IUPAC3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine
SMILESCc1cc2c(c(-c3ccc4c(N5CC6CCC(C5)N6)nc(CC[C@@H]5CCCN5CCCN)nc4c3F)c1)C=CCC2
InChIInChI=1S/C34H43FN6/c1-22-18-23-6-2-3-8-27(23)30(19-22)28-12-13-29-33(32(28)35)38-31(14-11-26-7-4-16-40(26)17-5-15-36)39-34(29)41-20-24-9-10-25(21-41)37-24/h3,8,12-13,18-19,24-26,37H,2,4-7,9-11,14-17,20-21,36H2,1H3/t24?,25?,26-/m0/s1
InChIKeyDFYAUQXMEGOJRP-WNMGUVTHSA-N
MW554.76 g/mol
LogP5.39
Rot. Bonds8

About 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine

3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine (PubChem CID 162766671) has the molecular formula C34H43FN6 and a molecular weight of 554.76 g/mol. Its IUPAC name is 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine
PubChem CID162766671
Molecular FormulaC34H43FN6
Molecular Weight554.76 g/mol
Exact Mass554.35
IUPAC Name3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine
SMILESCc1cc2c(c(-c3ccc4c(N5CC6CCC(C5)N6)nc(CC[C@@H]5CCCN5CCCN)nc4c3F)c1)C=CCC2
InChIInChI=1S/C34H43FN6/c1-22-18-23-6-2-3-8-27(23)30(19-22)28-12-13-29-33(32(28)35)38-31(14-11-26-7-4-16-40(26)17-5-15-36)39-34(29)41-20-24-9-10-25(21-41)37-24/h3,8,12-13,18-19,24-26,37H,2,4-7,9-11,14-17,20-21,36H2,1H3/t24?,25?,26-/m0/s1
InChIKeyDFYAUQXMEGOJRP-WNMGUVTHSA-N
XLogP5.39
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine with MolForge

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Related Compounds

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
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-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255590
N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}ethane-1,2-diamine
CID 121453025
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453088
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453125
4-Piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazoline
CID 3233915
2-[2-[(dimethylamino)methyl]phenyl]-N-piperidin-4-ylquinazolin-4-amine
CID 3234346
2-N-[2-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]propane-1,2-diamine
CID 145951318
N'-[2-(8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine
CID 145952947

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine?
The IUPAC name of 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine (CID 162766671) is 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine?
The canonical SMILES for 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine is Cc1cc2c(c(-c3ccc4c(N5CC6CCC(C5)N6)nc(CC[C@@H]5CCCN5CCCN)nc4c3F)c1)C=CCC2.
What is the InChIKey of 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine?
The InChIKey is DFYAUQXMEGOJRP-WNMGUVTHSA-N. The full InChI is InChI=1S/C34H43FN6/c1-22-18-23-6-2-3-8-27(23)30(19-22)28-12-13-29-33(32(28)35)38-31(14-11-26-7-4-16-40(26)17-5-15-36)39-34(29)41-20-24-9-10-25(21-41)37-24/h3,8,12-13,18-19,24-26,37H,2,4-7,9-11,14-17,20-21,36H2,1H3/t24?,25?,26-/m0/s1.
What are the key properties of 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine?
3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine has a molecular weight of 554.76 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine is sourced from PubChem (CID 162766671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).