1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine

C25H29ClF2N6O — CID 130202068

IUPAC1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCNC[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C25H29ClF2N6O/c1-14-11-29-8-9-34(14)24-16-10-17(26)20(21-18(27)6-5-7-19(21)35-4)22(28)23(16)30-25(31-24)33-12-15(13-33)32(2)3/h5-7,10,14-15,29H,8-9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyLJATVYOOGOOECH-AWEZNQCLSA-N
MW503.00 g/mol
LogP3.79
Rot. Bonds5

About 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine

1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 130202068) has the molecular formula C25H29ClF2N6O and a molecular weight of 503.00 g/mol. Its IUPAC name is 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine
PubChem CID130202068
Molecular FormulaC25H29ClF2N6O
Molecular Weight503.00 g/mol
Exact Mass502.21
IUPAC Name1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCNC[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C25H29ClF2N6O/c1-14-11-29-8-9-34(14)24-16-10-17(26)20(21-18(27)6-5-7-19(21)35-4)22(28)23(16)30-25(31-24)33-12-15(13-33)32(2)3/h5-7,10,14-15,29H,8-9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyLJATVYOOGOOECH-AWEZNQCLSA-N
XLogP3.79
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170096968
1-[(2S,5R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242677
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
CID 145378219
4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 122602157
2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol
CID 138607658
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
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
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
1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601982

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 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) is 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCNC[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F.
What is the InChIKey of 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is LJATVYOOGOOECH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H29ClF2N6O/c1-14-11-29-8-9-34(14)24-16-10-17(26)20(21-18(27)6-5-7-19(21)35-4)22(28)23(16)30-25(31-24)33-12-15(13-33)32(2)3/h5-7,10,14-15,29H,8-9,11-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 503.00 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 130202068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).