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

C29H30ClFN6 — CID 170096588

IUPAC1-[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
SMILESCN(C)C1CN(c2nc(N3CCC4NCCC43)c3cc(Cl)c(-c4cccc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C29H30ClFN6/c1-35(2)18-15-36(16-18)29-33-27-21(28(34-29)37-13-11-23-24(37)10-12-32-23)14-22(30)25(26(27)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,14,18,23-24,32H,10-13,15-16H2,1-2H3
InChIKeyPJSAUTVGIVRQDU-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.93
Rot. Bonds4

About 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

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 (PubChem CID 170096588) has the molecular formula C29H30ClFN6 and a molecular weight of 517.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170096588
Molecular FormulaC29H30ClFN6
Molecular Weight517.05 g/mol
Exact Mass516.22
IUPAC Name1-[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
SMILESCN(C)C1CN(c2nc(N3CCC4NCCC43)c3cc(Cl)c(-c4cccc5ccccc45)c(F)c3n2)C1
InChIInChI=1S/C29H30ClFN6/c1-35(2)18-15-36(16-18)29-33-27-21(28(34-29)37-13-11-23-24(37)10-12-32-23)14-22(30)25(26(27)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,14,18,23-24,32H,10-13,15-16H2,1-2H3
InChIKeyPJSAUTVGIVRQDU-UHFFFAOYSA-N
XLogP4.93
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(6-chloro-8-fluoro-4-methyl-7-naphthalen-1-ylquinazolin-2-yl)-N,N-dimethylazetidin-3-amine
CID 170095993
4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170094405
4-[6-chloro-4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961439
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-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperidin-4-ylquinazolin-7-yl]naphthalen-2-ol
CID 170086707
6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
CID 170094617
1-[4-(3-azabicyclo[4.1.0]heptan-6-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170095057
6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-N-(2-iminoethyl)-7-naphthalen-1-ylquinazolin-4-amine
CID 170100423
4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170086937
1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide
CID 175442740
1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 130202068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CN(c2nc(N3CCC4NCCC43)c3cc(Cl)c(-c4cccc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is PJSAUTVGIVRQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6/c1-35(2)18-15-36(16-18)29-33-27-21(28(34-29)37-13-11-23-24(37)10-12-32-23)14-22(30)25(26(27)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,14,18,23-24,32H,10-13,15-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 517.05 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170096588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).