2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H28F4N6O4 — CID 169304260

IUPAC2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(CN5CCNC(=O)C5)c(C(F)(F)F)c4)c(F)cc3C)c2cc1OC
InChIInChI=1S/C30H28F4N6O4/c1-16-8-22(31)19(10-25(16)44-29-20-11-26(43-3)24(35-2)12-23(20)37-15-38-29)28(42)39-18-5-4-17(21(9-18)30(32,33)34)13-40-7-6-36-27(41)14-40/h4-5,8-12,15,35H,6-7,13-14H2,1-3H3,(H,36,41)(H,39,42)
InChIKeyBGMXGODCQGJIEO-UHFFFAOYSA-N
MW612.58 g/mol
LogP5.12
Rot. Bonds8

About 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 169304260) has the molecular formula C30H28F4N6O4 and a molecular weight of 612.58 g/mol. Its IUPAC name is 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID169304260
Molecular FormulaC30H28F4N6O4
Molecular Weight612.58 g/mol
Exact Mass612.21
IUPAC Name2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(CN5CCNC(=O)C5)c(C(F)(F)F)c4)c(F)cc3C)c2cc1OC
InChIInChI=1S/C30H28F4N6O4/c1-16-8-22(31)19(10-25(16)44-29-20-11-26(43-3)24(35-2)12-23(20)37-15-38-29)28(42)39-18-5-4-17(21(9-18)30(32,33)34)13-40-7-6-36-27(41)14-40/h4-5,8-12,15,35H,6-7,13-14H2,1-3H3,(H,36,41)(H,39,42)
InChIKeyBGMXGODCQGJIEO-UHFFFAOYSA-N
XLogP5.12
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 169304260) is 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CNc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(CN5CCNC(=O)C5)c(C(F)(F)F)c4)c(F)cc3C)c2cc1OC.
What is the InChIKey of 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BGMXGODCQGJIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O4/c1-16-8-22(31)19(10-25(16)44-29-20-11-26(43-3)24(35-2)12-23(20)37-15-38-29)28(42)39-18-5-4-17(21(9-18)30(32,33)34)13-40-7-6-36-27(41)14-40/h4-5,8-12,15,35H,6-7,13-14H2,1-3H3,(H,36,41)(H,39,42).
What are the key properties of 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 612.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 169304260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).