4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C20H13BrFN7OS — CID 72943506

IUPAC4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(F)n3)csc12
InChIInChI=1S/C20H13BrFN7OS/c21-18-15-12(27-20(30)11-8-31-17-16(11)24-9-25-19(17)23)4-2-5-13(15)29(28-18)7-10-3-1-6-14(22)26-10/h1-6,8-9H,7H2,(H,27,30)(H2,23,24,25)
InChIKeyFMMQTCCMEZEMBB-UHFFFAOYSA-N
MW498.34 g/mol
LogP4.22
Rot. Bonds4

About 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943506) has the molecular formula C20H13BrFN7OS and a molecular weight of 498.34 g/mol. Its IUPAC name is 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943506
Molecular FormulaC20H13BrFN7OS
Molecular Weight498.34 g/mol
Exact Mass497.01
IUPAC Name4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(F)n3)csc12
InChIInChI=1S/C20H13BrFN7OS/c21-18-15-12(27-20(30)11-8-31-17-16(11)24-9-25-19(17)23)4-2-5-13(15)29(28-18)7-10-3-1-6-14(22)26-10/h1-6,8-9H,7H2,(H,27,30)(H2,23,24,25)
InChIKeyFMMQTCCMEZEMBB-UHFFFAOYSA-N
XLogP4.22
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943506) is 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(F)n3)csc12.
What is the InChIKey of 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FMMQTCCMEZEMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN7OS/c21-18-15-12(27-20(30)11-8-31-17-16(11)24-9-25-19(17)23)4-2-5-13(15)29(28-18)7-10-3-1-6-14(22)26-10/h1-6,8-9H,7H2,(H,27,30)(H2,23,24,25).
What are the key properties of 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 498.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-bromo-1-[(6-fluoro-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).