1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine

C23H23FN4OS — CID 166186008

IUPAC1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine
SMILESCOc1ccc(-c2csc3ncnc(NCC(c4cccc(F)c4)N(C)C)c23)cc1
InChIInChI=1S/C23H23FN4OS/c1-28(2)20(16-5-4-6-17(24)11-16)12-25-22-21-19(13-30-23(21)27-14-26-22)15-7-9-18(29-3)10-8-15/h4-11,13-14,20H,12H2,1-3H3,(H,25,26,27)
InChIKeyPKJDXZLKBASRCH-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.22
Rot. Bonds7

About 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine

1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine (PubChem CID 166186008) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine
PubChem CID166186008
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine
SMILESCOc1ccc(-c2csc3ncnc(NCC(c4cccc(F)c4)N(C)C)c23)cc1
InChIInChI=1S/C23H23FN4OS/c1-28(2)20(16-5-4-6-17(24)11-16)12-25-22-21-19(13-30-23(21)27-14-26-22)15-7-9-18(29-3)10-8-15/h4-11,13-14,20H,12H2,1-3H3,(H,25,26,27)
InChIKeyPKJDXZLKBASRCH-UHFFFAOYSA-N
XLogP5.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-N-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
CID 166304017
N-(2-methoxyethyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2116537
(1S)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(5-phenylthieno[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 97317316
5-(4-methoxyphenyl)-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347943
N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347907
(1R)-2-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 97318496
5-(4-methoxyphenyl)-N-[phenyl(pyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18224691
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
(1R)-N'-(3,6-dimethylpyrazin-2-yl)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 99773597
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine?
The IUPAC name of 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine (CID 166186008) is 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine is COc1ccc(-c2csc3ncnc(NCC(c4cccc(F)c4)N(C)C)c23)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine?
The InChIKey is PKJDXZLKBASRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-28(2)20(16-5-4-6-17(24)11-16)12-25-22-21-19(13-30-23(21)27-14-26-22)15-7-9-18(29-3)10-8-15/h4-11,13-14,20H,12H2,1-3H3,(H,25,26,27).
What are the key properties of 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine?
1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine has a molecular weight of 422.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N'-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 166186008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).