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

C21H16BrN7OS — CID 72943377

IUPAC4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIInChI=1S/C21H16BrN7OS/c1-11-4-2-5-12(26-11)8-29-15-7-3-6-14(16(15)19(22)28-29)27-21(30)13-9-31-18-17(13)24-10-25-20(18)23/h2-7,9-10H,8H2,1H3,(H,27,30)(H2,23,24,25)
InChIKeyIUEBJQDNHWSIHW-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.39
Rot. Bonds4

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

4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943377) has the molecular formula C21H16BrN7OS and a molecular weight of 494.38 g/mol. Its IUPAC name is 4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943377
Molecular FormulaC21H16BrN7OS
Molecular Weight494.38 g/mol
Exact Mass493.03
IUPAC Name4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIInChI=1S/C21H16BrN7OS/c1-11-4-2-5-12(26-11)8-29-15-7-3-6-14(16(15)19(22)28-29)27-21(30)13-9-31-18-17(13)24-10-25-20(18)23/h2-7,9-10H,8H2,1H3,(H,27,30)(H2,23,24,25)
InChIKeyIUEBJQDNHWSIHW-UHFFFAOYSA-N
XLogP4.39
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943377) is 4-amino-N-[3-bromo-1-[(6-methyl-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-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1.
What is the InChIKey of 4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IUEBJQDNHWSIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN7OS/c1-11-4-2-5-12(26-11)8-29-15-7-3-6-14(16(15)19(22)28-29)27-21(30)13-9-31-18-17(13)24-10-25-20(18)23/h2-7,9-10H,8H2,1H3,(H,27,30)(H2,23,24,25).
What are the key properties of 4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-bromo-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 4.39, 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-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).