4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine

C20H22FN5OS — CID 144622975

IUPAC4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
SMILESCSN1CCC(Oc2cc(F)ccc2Nc2ncnc3cc(N)cc(C)c23)C1
InChIInChI=1S/C20H22FN5OS/c1-12-7-14(22)9-17-19(12)20(24-11-23-17)25-16-4-3-13(21)8-18(16)27-15-5-6-26(10-15)28-2/h3-4,7-9,11,15H,5-6,10,22H2,1-2H3,(H,23,24,25)
InChIKeyZFWRATXDVPVGQO-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.13
Rot. Bonds5

About 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine

4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine (PubChem CID 144622975) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
PubChem CID144622975
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
SMILESCSN1CCC(Oc2cc(F)ccc2Nc2ncnc3cc(N)cc(C)c23)C1
InChIInChI=1S/C20H22FN5OS/c1-12-7-14(22)9-17-19(12)20(24-11-23-17)25-16-4-3-13(21)8-18(16)27-15-5-6-26(10-15)28-2/h3-4,7-9,11,15H,5-6,10,22H2,1-2H3,(H,23,24,25)
InChIKeyZFWRATXDVPVGQO-UHFFFAOYSA-N
XLogP4.13
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
CID 129116403
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
4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
CID 144623004
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
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
5-fluoro-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]quinazoline-4,7-diamine
CID 129116287
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
1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
CID 144854822
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
The IUPAC name of 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine (CID 144622975) is 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
The canonical SMILES for 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine is CSN1CCC(Oc2cc(F)ccc2Nc2ncnc3cc(N)cc(C)c23)C1.
What is the InChIKey of 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
The InChIKey is ZFWRATXDVPVGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-12-7-14(22)9-17-19(12)20(24-11-23-17)25-16-4-3-13(21)8-18(16)27-15-5-6-26(10-15)28-2/h3-4,7-9,11,15H,5-6,10,22H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine?
4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine has a molecular weight of 399.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine is sourced from PubChem (CID 144622975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).