8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane

C30H36F2N6O2 — CID 145378219

IUPAC8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
SMILESCCC.COc1cccc(F)c1-c1c(C)cc2c(N3CCNCC3C)nc(OCCc3ncccn3)nc2c1F
InChIInChI=1S/C27H28F2N6O2.C3H8/c1-16-14-18-25(24(29)22(16)23-19(28)6-4-7-20(23)36-3)33-27(37-13-8-21-31-9-5-10-32-21)34-26(18)35-12-11-30-15-17(35)2;1-3-2/h4-7,9-10,14,17,30H,8,11-13,15H2,1-3H3;3H2,1-2H3
InChIKeyQHLTWKSHJFSPCZ-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.52
Rot. Bonds7

About 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane

8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane (PubChem CID 145378219) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane.

Molecular Properties

Compound Name8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
PubChem CID145378219
Molecular FormulaC30H36F2N6O2
Molecular Weight550.65 g/mol
Exact Mass550.29
IUPAC Name8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
SMILESCCC.COc1cccc(F)c1-c1c(C)cc2c(N3CCNCC3C)nc(OCCc3ncccn3)nc2c1F
InChIInChI=1S/C27H28F2N6O2.C3H8/c1-16-14-18-25(24(29)22(16)23-19(28)6-4-7-20(23)36-3)33-27(37-13-8-21-31-9-5-10-32-21)34-26(18)35-12-11-30-15-17(35)2;1-3-2/h4-7,9-10,14,17,30H,8,11-13,15H2,1-3H3;3H2,1-2H3
InChIKeyQHLTWKSHJFSPCZ-UHFFFAOYSA-N
XLogP5.52
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
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-[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
2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol;tris(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]ethanone);2-[6-chloro-8-fluoro-4-[(2R)-2-methylpiperidin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 158891536
1-(3-methoxy-2-pyridinyl)-2-methylpiperazine;hydrochloride
CID 162079828
5-methoxy-1-(2-methylpiperazin-1-yl)isoquinoline
CID 106542347
2-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenol
CID 171725275
8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 121292405
2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137248771
8-[2-[3-(2-methylpiperazin-1-yl)pyrazin-2-yl]oxyethoxy]quinolin-2-amine
CID 22036290
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314746
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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
The IUPAC name of 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane (CID 145378219) is 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane.
What is the SMILES notation for 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
The canonical SMILES for 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane is CCC.COc1cccc(F)c1-c1c(C)cc2c(N3CCNCC3C)nc(OCCc3ncccn3)nc2c1F.
What is the InChIKey of 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
The InChIKey is QHLTWKSHJFSPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2.C3H8/c1-16-14-18-25(24(29)22(16)23-19(28)6-4-7-20(23)36-3)33-27(37-13-8-21-31-9-5-10-32-21)34-26(18)35-12-11-30-15-17(35)2;1-3-2/h4-7,9-10,14,17,30H,8,11-13,15H2,1-3H3;3H2,1-2H3.
What are the key properties of 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane has a molecular weight of 550.65 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane is sourced from PubChem (CID 145378219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).