6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline

C30H33ClFN5 — CID 170094617

IUPAC6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
SMILESCC1CCC(C)CN(c2nc(N3CCNCC3)nc3c(F)c(-c4cccc5ccccc45)c(Cl)cc23)C1
InChIInChI=1S/C30H33ClFN5/c1-19-10-11-20(2)18-37(17-19)29-24-16-25(31)26(23-9-5-7-21-6-3-4-8-22(21)23)27(32)28(24)34-30(35-29)36-14-12-33-13-15-36/h3-9,16,19-20,33H,10-15,17-18H2,1-2H3
InChIKeyOAORKWKJXLIHIG-UHFFFAOYSA-N
MW518.08 g/mol
LogP6.52
Rot. Bonds3

About 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline

6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline (PubChem CID 170094617) has the molecular formula C30H33ClFN5 and a molecular weight of 518.08 g/mol. Its IUPAC name is 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline.

Molecular Properties

Compound Name6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
PubChem CID170094617
Molecular FormulaC30H33ClFN5
Molecular Weight518.08 g/mol
Exact Mass517.24
IUPAC Name6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
SMILESCC1CCC(C)CN(c2nc(N3CCNCC3)nc3c(F)c(-c4cccc5ccccc45)c(Cl)cc23)C1
InChIInChI=1S/C30H33ClFN5/c1-19-10-11-20(2)18-37(17-19)29-24-16-25(31)26(23-9-5-7-21-6-3-4-8-22(21)23)27(32)28(24)34-30(35-29)36-14-12-33-13-15-36/h3-9,16,19-20,33H,10-15,17-18H2,1-2H3
InChIKeyOAORKWKJXLIHIG-UHFFFAOYSA-N
XLogP6.52
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170095925
1-[4-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170096588
3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 145378335
4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
CID 166148311
4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061707
1-(6-chloro-8-fluoro-4-methyl-7-naphthalen-1-ylquinazolin-2-yl)-N,N-dimethylazetidin-3-amine
CID 170095993
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
CID 174097542
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
CID 175744381
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline
CID 170117215
2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride
CID 157022724
4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103022
3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
CID 170101049

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline?
The IUPAC name of 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline (CID 170094617) is 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline.
What is the SMILES notation for 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline?
The canonical SMILES for 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline is CC1CCC(C)CN(c2nc(N3CCNCC3)nc3c(F)c(-c4cccc5ccccc45)c(Cl)cc23)C1.
What is the InChIKey of 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline?
The InChIKey is OAORKWKJXLIHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5/c1-19-10-11-20(2)18-37(17-19)29-24-16-25(31)26(23-9-5-7-21-6-3-4-8-22(21)23)27(32)28(24)34-30(35-29)36-14-12-33-13-15-36/h3-9,16,19-20,33H,10-15,17-18H2,1-2H3.
What are the key properties of 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline?
6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline has a molecular weight of 518.08 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline is sourced from PubChem (CID 170094617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).