4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol

C21H25F2N5OS — CID 144622867

IUPAC4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol
SMILESCS.Cc1cc(N)cc2ncnc(Nc3cccnc3OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C20H21F2N5O.CH4S/c1-12-9-13(23)10-16-17(12)18(26-11-25-16)27-15-3-2-8-24-19(15)28-14-4-6-20(21,22)7-5-14;1-2/h2-3,8-11,14H,4-7,23H2,1H3,(H,25,26,27);2H,1H3
InChIKeyAPGRWTJYYLORTO-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.16
Rot. Bonds4

About 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol

4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol (PubChem CID 144622867) has the molecular formula C21H25F2N5OS and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol.

Molecular Properties

Compound Name4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol
PubChem CID144622867
Molecular FormulaC21H25F2N5OS
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol
SMILESCS.Cc1cc(N)cc2ncnc(Nc3cccnc3OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C20H21F2N5O.CH4S/c1-12-9-13(23)10-16-17(12)18(26-11-25-16)27-15-3-2-8-24-19(15)28-14-4-6-20(21,22)7-5-14;1-2/h2-3,8-11,14H,4-7,23H2,1H3,(H,25,26,27);2H,1H3
InChIKeyAPGRWTJYYLORTO-UHFFFAOYSA-N
XLogP5.16
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol with MolForge

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Launch Full Analysis

Related Compounds

4-N-(2-cyclohexyloxy-3-pyridinyl)-5-methylquinazoline-4,7-diamine;methanol;methylsulfanylmethane
CID 144622947
5,7-dimethyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 123801543
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
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 90140607
4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 123757531
4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 90140519
4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 129116341
4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622942
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
CID 129256721
4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 144622975
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
CID 144623003

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol?
The IUPAC name of 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol (CID 144622867) is 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol.
What is the SMILES notation for 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol?
The canonical SMILES for 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol is CS.Cc1cc(N)cc2ncnc(Nc3cccnc3OC3CCC(F)(F)CC3)c12.
What is the InChIKey of 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol?
The InChIKey is APGRWTJYYLORTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O.CH4S/c1-12-9-13(23)10-16-17(12)18(26-11-25-16)27-15-3-2-8-24-19(15)28-14-4-6-20(21,22)7-5-14;1-2/h2-3,8-11,14H,4-7,23H2,1H3,(H,25,26,27);2H,1H3.
What are the key properties of 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol?
4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol has a molecular weight of 433.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4,4-difluorocyclohexyl)oxy-3-pyridinyl]-5-methylquinazoline-4,7-diamine;methanethiol is sourced from PubChem (CID 144622867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).