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

C23H19N7OS — CID 72943756

IUPAC4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESC=Cc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3csc4c(N)ncnc34)c12
InChIInChI=1S/C23H19N7OS/c1-3-16-19-17(28-23(31)15-11-32-21-20(15)25-12-26-22(21)24)8-5-9-18(19)30(29-16)10-14-7-4-6-13(2)27-14/h3-9,11-12H,1,10H2,2H3,(H,28,31)(H2,24,25,26)
InChIKeyCPKDEYCKULWHRF-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.27
Rot. Bonds5

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

4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943756) has the molecular formula C23H19N7OS and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943756
Molecular FormulaC23H19N7OS
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESC=Cc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3csc4c(N)ncnc34)c12
InChIInChI=1S/C23H19N7OS/c1-3-16-19-17(28-23(31)15-11-32-21-20(15)25-12-26-22(21)24)8-5-9-18(19)30(29-16)10-14-7-4-6-13(2)27-14/h3-9,11-12H,1,10H2,2H3,(H,28,31)(H2,24,25,26)
InChIKeyCPKDEYCKULWHRF-UHFFFAOYSA-N
XLogP4.27
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.27
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-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943756) is 4-amino-N-[3-ethenyl-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-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is C=Cc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3csc4c(N)ncnc34)c12.
What is the InChIKey of 4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is CPKDEYCKULWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7OS/c1-3-16-19-17(28-23(31)15-11-32-21-20(15)25-12-26-22(21)24)8-5-9-18(19)30(29-16)10-14-7-4-6-13(2)27-14/h3-9,11-12H,1,10H2,2H3,(H,28,31)(H2,24,25,26).
What are the key properties of 4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).