4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol

C22H25FN4O3 — CID 118112125

IUPAC4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C22H25FN4O3/c1-14-18(28)6-5-16(23)21(14)26-22-15-11-19(29-2)20(12-17(15)24-13-25-22)30-10-9-27-7-3-4-8-27/h5-6,11-13,28H,3-4,7-10H2,1-2H3,(H,24,25,26)
InChIKeyLTTBUKSBLZYYJW-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.01
Rot. Bonds7

About 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol

4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol (PubChem CID 118112125) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
PubChem CID118112125
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C22H25FN4O3/c1-14-18(28)6-5-16(23)21(14)26-22-15-11-19(29-2)20(12-17(15)24-13-25-22)30-10-9-27-7-3-4-8-27/h5-6,11-13,28H,3-4,7-10H2,1-2H3,(H,24,25,26)
InChIKeyLTTBUKSBLZYYJW-UHFFFAOYSA-N
XLogP4.01
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol (CID 118112125) is 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol is COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1.
What is the InChIKey of 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol?
The InChIKey is LTTBUKSBLZYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-14-18(28)6-5-16(23)21(14)26-22-15-11-19(29-2)20(12-17(15)24-13-25-22)30-10-9-27-7-3-4-8-27/h5-6,11-13,28H,3-4,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol?
4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol has a molecular weight of 412.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 118112125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).