N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine

C25H16FN7S — CID 11225077

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc(C#Cc6ncc[nH]6)cc45)ccc32)c1
InChIInChI=1S/C25H16FN7S/c26-18-3-1-2-16(10-18)14-33-22-6-4-19(11-17(22)13-31-33)32-24-21-12-20(34-25(21)30-15-29-24)5-7-23-27-8-9-28-23/h1-4,6,8-13,15H,14H2,(H,27,28)(H,29,30,32)
InChIKeyOCYASOYYEVXECZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.09
Rot. Bonds4

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 11225077) has the molecular formula C25H16FN7S and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID11225077
Molecular FormulaC25H16FN7S
Molecular Weight465.52 g/mol
Exact Mass465.12
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc(C#Cc6ncc[nH]6)cc45)ccc32)c1
InChIInChI=1S/C25H16FN7S/c26-18-3-1-2-16(10-18)14-33-22-6-4-19(11-17(22)13-31-33)32-24-21-12-20(34-25(21)30-15-29-24)5-7-23-27-8-9-28-23/h1-4,6,8-13,15H,14H2,(H,27,28)(H,29,30,32)
InChIKeyOCYASOYYEVXECZ-UHFFFAOYSA-N
XLogP5.09
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine (CID 11225077) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnc5sc(C#Cc6ncc[nH]6)cc45)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OCYASOYYEVXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN7S/c26-18-3-1-2-16(10-18)14-33-22-6-4-19(11-17(22)13-31-33)32-24-21-12-20(34-25(21)30-15-29-24)5-7-23-27-8-9-28-23/h1-4,6,8-13,15H,14H2,(H,27,28)(H,29,30,32).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 465.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11225077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).