2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol

C22H26FN5O2 — CID 129116403

IUPAC2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
SMILESCc1cc(N)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(CCO)C3)c12
InChIInChI=1S/C22H26FN5O2/c1-14-9-16(24)11-19-21(14)22(26-13-25-19)27-18-5-4-15(23)10-20(18)30-17-3-2-6-28(12-17)7-8-29/h4-5,9-11,13,17,29H,2-3,6-8,12,24H2,1H3,(H,25,26,27)/t17-/m1/s1
InChIKeyZEMGGBHKLPGCKN-QGZVFWFLSA-N
MW411.48 g/mol
LogP3.24
Rot. Bonds6

About 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol

2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol (PubChem CID 129116403) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
PubChem CID129116403
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
SMILESCc1cc(N)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(CCO)C3)c12
InChIInChI=1S/C22H26FN5O2/c1-14-9-16(24)11-19-21(14)22(26-13-25-19)27-18-5-4-15(23)10-20(18)30-17-3-2-6-28(12-17)7-8-29/h4-5,9-11,13,17,29H,2-3,6-8,12,24H2,1H3,(H,25,26,27)/t17-/m1/s1
InChIKeyZEMGGBHKLPGCKN-QGZVFWFLSA-N
XLogP3.24
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol with MolForge

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Related Compounds

4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
CID 144623004
4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 144622975
4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 129116341
4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622962
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-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622942
N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140676
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
tert-butyl (3R)-3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 90140630
5-fluoro-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]quinazoline-4,7-diamine
CID 129116287
tert-butyl (3R)-3-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 90140686

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol (CID 129116403) is 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol is Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(CCO)C3)c12.
What is the InChIKey of 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol?
The InChIKey is ZEMGGBHKLPGCKN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14-9-16(24)11-19-21(14)22(26-13-25-19)27-18-5-4-15(23)10-20(18)30-17-3-2-6-28(12-17)7-8-29/h4-5,9-11,13,17,29H,2-3,6-8,12,24H2,1H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol?
2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol has a molecular weight of 411.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol is sourced from PubChem (CID 129116403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).