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

C21H16BrN7O2S — CID 72943867

IUPAC4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIInChI=1S/C21H16BrN7O2S/c1-31-15-7-2-4-11(26-15)8-29-14-6-3-5-13(16(14)19(22)28-29)27-21(30)12-9-32-18-17(12)24-10-25-20(18)23/h2-7,9-10H,8H2,1H3,(H,27,30)(H2,23,24,25)
InChIKeyKYKURVSIVCWOHA-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.09
Rot. Bonds5

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

4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943867) has the molecular formula C21H16BrN7O2S and a molecular weight of 510.38 g/mol. Its IUPAC name is 4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943867
Molecular FormulaC21H16BrN7O2S
Molecular Weight510.38 g/mol
Exact Mass509.03
IUPAC Name4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIInChI=1S/C21H16BrN7O2S/c1-31-15-7-2-4-11(26-15)8-29-14-6-3-5-13(16(14)19(22)28-29)27-21(30)12-9-32-18-17(12)24-10-25-20(18)23/h2-7,9-10H,8H2,1H3,(H,27,30)(H2,23,24,25)
InChIKeyKYKURVSIVCWOHA-UHFFFAOYSA-N
XLogP4.09
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943867) is 4-amino-N-[3-bromo-1-[(6-methoxy-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-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1.
What is the InChIKey of 4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is KYKURVSIVCWOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN7O2S/c1-31-15-7-2-4-11(26-15)8-29-14-6-3-5-13(16(14)19(22)28-29)27-21(30)12-9-32-18-17(12)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-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 510.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-bromo-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).