4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol

C44H39F2N7O6S — CID 160845066

IUPAC4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCCc1ccncc1.COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCc1ccsc1
InChIInChI=1S/C23H21FN4O3.C21H18FN3O3S/c1-14-9-17(24)19(11-20(14)29)28-23-16-10-21(30-2)22(12-18(16)26-13-27-23)31-8-5-15-3-6-25-7-4-15;1-12-5-15(22)17(7-18(12)26)25-21-14-6-19(27-2)20(8-16(14)23-11-24-21)28-9-13-3-4-29-10-13/h3-4,6-7,9-13,29H,5,8H2,1-2H3,(H,26,27,28);3-8,10-11,26H,9H2,1-2H3,(H,23,24,25)
InChIKeySINMYHAGMPFPAW-UHFFFAOYSA-N
MW831.90 g/mol
LogP9.73
Rot. Bonds13

About 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol

4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol (PubChem CID 160845066) has the molecular formula C44H39F2N7O6S and a molecular weight of 831.90 g/mol. Its IUPAC name is 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
PubChem CID160845066
Molecular FormulaC44H39F2N7O6S
Molecular Weight831.90 g/mol
Exact Mass831.27
IUPAC Name4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCCc1ccncc1.COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCc1ccsc1
InChIInChI=1S/C23H21FN4O3.C21H18FN3O3S/c1-14-9-17(24)19(11-20(14)29)28-23-16-10-21(30-2)22(12-18(16)26-13-27-23)31-8-5-15-3-6-25-7-4-15;1-12-5-15(22)17(7-18(12)26)25-21-14-6-19(27-2)20(8-16(14)23-11-24-21)28-9-13-3-4-29-10-13/h3-4,6-7,9-13,29H,5,8H2,1-2H3,(H,26,27,28);3-8,10-11,26H,9H2,1-2H3,(H,23,24,25)
InChIKeySINMYHAGMPFPAW-UHFFFAOYSA-N
XLogP9.73
TPSA165.89 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.90
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol (CID 160845066) is 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol is COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCCc1ccncc1.COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCc1ccsc1.
What is the InChIKey of 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol?
The InChIKey is SINMYHAGMPFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3.C21H18FN3O3S/c1-14-9-17(24)19(11-20(14)29)28-23-16-10-21(30-2)22(12-18(16)26-13-27-23)31-8-5-15-3-6-25-7-4-15;1-12-5-15(22)17(7-18(12)26)25-21-14-6-19(27-2)20(8-16(14)23-11-24-21)28-9-13-3-4-29-10-13/h3-4,6-7,9-13,29H,5,8H2,1-2H3,(H,26,27,28);3-8,10-11,26H,9H2,1-2H3,(H,23,24,25).
What are the key properties of 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol?
4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol has a molecular weight of 831.90 g/mol, XLogP of 9.73, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol;4-fluoro-5-[[6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 160845066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).