6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

C16H21Cl2FN6S2 — CID 53493571

IUPAC6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCNCc1csc(/C=N/Nc2ncnc3sc(C(C)(C)CF)cc23)n1.Cl.Cl
InChIInChI=1S/C16H19FN6S2.2ClH/c1-16(2,8-17)12-4-11-14(19-9-20-15(11)25-12)23-21-6-13-22-10(5-18-3)7-24-13;;/h4,6-7,9,18H,5,8H2,1-3H3,(H,19,20,23);2*1H/b21-6+;;
InChIKeyDQIVRINPESMRFI-RXUAEOPJSA-N
MW451.42 g/mol
LogP4.40
Rot. Bonds7

About 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 53493571) has the molecular formula C16H21Cl2FN6S2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID53493571
Molecular FormulaC16H21Cl2FN6S2
Molecular Weight451.42 g/mol
Exact Mass450.06
IUPAC Name6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCNCc1csc(/C=N/Nc2ncnc3sc(C(C)(C)CF)cc23)n1.Cl.Cl
InChIInChI=1S/C16H19FN6S2.2ClH/c1-16(2,8-17)12-4-11-14(19-9-20-15(11)25-12)23-21-6-13-22-10(5-18-3)7-24-13;;/h4,6-7,9,18H,5,8H2,1-3H3,(H,19,20,23);2*1H/b21-6+;;
InChIKeyDQIVRINPESMRFI-RXUAEOPJSA-N
XLogP4.40
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(1-fluoro-2-methylpropan-2-yl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 53493566
2-[4-[2-[[4-(aminomethyl)phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropan-1-ol
CID 139987623
N-[[6-(aminomethyl)-2-pyridinyl]methylideneamino]-6-tert-butylthieno[2,3-d]pyrimidin-4-amine
CID 75054373
6-tert-butyl-N-[[3-[2-(methylamino)ethoxy]-1,2-oxazol-5-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987682
6-tert-butyl-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987573
6-benzyl-N-[(E)-1,3-thiazol-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 10236989
[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate
CID 142150558
2-[[6-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]methyl]isoindole-1,3-dione
CID 139987720
methyl 4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 46227453
methyl 4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 75178783
2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139987704
6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 75178763

Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 53493571) is 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is CNCc1csc(/C=N/Nc2ncnc3sc(C(C)(C)CF)cc23)n1.Cl.Cl.
What is the InChIKey of 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is DQIVRINPESMRFI-RXUAEOPJSA-N. The full InChI is InChI=1S/C16H19FN6S2.2ClH/c1-16(2,8-17)12-4-11-14(19-9-20-15(11)25-12)23-21-6-13-22-10(5-18-3)7-24-13;;/h4,6-7,9,18H,5,8H2,1-3H3,(H,19,20,23);2*1H/b21-6+;;.
What are the key properties of 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 451.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 53493571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).