2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide

C20H16F7N5O2 — CID 144764652

IUPAC2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
SMILESCc1cc(N)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NC(C(F)(F)F)C(F)(F)F)c12
InChIInChI=1S/C20H16F7N5O2/c1-9-4-11(28)6-13-16(9)17(30-8-29-13)31-12-3-2-10(21)5-14(12)34-7-15(33)32-18(19(22,23)24)20(25,26)27/h2-6,8,18H,7,28H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyBPHIDUWJVATAGJ-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.39
Rot. Bonds6

About 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide

2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide (PubChem CID 144764652) has the molecular formula C20H16F7N5O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
PubChem CID144764652
Molecular FormulaC20H16F7N5O2
Molecular Weight491.37 g/mol
Exact Mass491.12
IUPAC Name2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
SMILESCc1cc(N)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NC(C(F)(F)F)C(F)(F)F)c12
InChIInChI=1S/C20H16F7N5O2/c1-9-4-11(28)6-13-16(9)17(30-8-29-13)31-12-3-2-10(21)5-14(12)34-7-15(33)32-18(19(22,23)24)20(25,26)27/h2-6,8,18H,7,28H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyBPHIDUWJVATAGJ-UHFFFAOYSA-N
XLogP4.39
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
2-[2-[(7-amino-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]acetamide
CID 139397318
4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622962
4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
CID 144623004
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
CID 144623003
3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]oxolan-2-one
CID 129117380
4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 129116341
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 144764632
2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
CID 144956191

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide?
The IUPAC name of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide (CID 144764652) is 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide.
What is the SMILES notation for 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide?
The canonical SMILES for 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide is Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NC(C(F)(F)F)C(F)(F)F)c12.
What is the InChIKey of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide?
The InChIKey is BPHIDUWJVATAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N5O2/c1-9-4-11(28)6-13-16(9)17(30-8-29-13)31-12-3-2-10(21)5-14(12)34-7-15(33)32-18(19(22,23)24)20(25,26)27/h2-6,8,18H,7,28H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide?
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide has a molecular weight of 491.37 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide is sourced from PubChem (CID 144764652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).