4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

C21H19FN4O2S2 — CID 142485790

IUPAC4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCC[S@](=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H19FN4O2S2/c1-28-10-3-11-30(27)21-17(23)16-18(13-5-7-15(22)8-6-13)25-19(26-20(16)29-21)14-4-2-9-24-12-14/h2,4-9,12H,3,10-11,23H2,1H3/t30-/m0/s1
InChIKeyNSNRWGUQIQKLBX-PMERELPUSA-N
MW442.54 g/mol
LogP4.29
Rot. Bonds7

About 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 142485790) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
PubChem CID142485790
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC Name4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCC[S@](=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H19FN4O2S2/c1-28-10-3-11-30(27)21-17(23)16-18(13-5-7-15(22)8-6-13)25-19(26-20(16)29-21)14-4-2-9-24-12-14/h2,4-9,12H,3,10-11,23H2,1H3/t30-/m0/s1
InChIKeyNSNRWGUQIQKLBX-PMERELPUSA-N
XLogP4.29
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine with MolForge

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Related Compounds

12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
5-(7-Methyl-6-(3-(methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46886375
5-[6-(3-Methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 56833636
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
12-Benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190904
6-Benzyl-2-pyrazin-2-yl-thieno[2,3-d]pyrimidin-4-ylamine
CID 45274324
6-Benzyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 45275716
6-Butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine
CID 90051604
2-Butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
CID 118059021

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (CID 142485790) is 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is COCCC[S@](=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is NSNRWGUQIQKLBX-PMERELPUSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c1-28-10-3-11-30(27)21-17(23)16-18(13-5-7-15(22)8-6-13)25-19(26-20(16)29-21)14-4-2-9-24-12-14/h2,4-9,12H,3,10-11,23H2,1H3/t30-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 442.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[(S)-3-methoxypropylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 142485790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).