4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide

C17H11BrN6OS — CID 72943504

IUPAC4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESC#CCn1nc(Br)c2c(NC(=O)c3csc4c(N)ncnc34)cccc21
InChIInChI=1S/C17H11BrN6OS/c1-2-6-24-11-5-3-4-10(12(11)15(18)23-24)22-17(25)9-7-26-14-13(9)20-8-21-16(14)19/h1,3-5,7-8H,6H2,(H,22,25)(H2,19,20,21)
InChIKeyOQEOGHFANVXOGL-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.27
Rot. Bonds3

About 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943504) has the molecular formula C17H11BrN6OS and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943504
Molecular FormulaC17H11BrN6OS
Molecular Weight427.29 g/mol
Exact Mass425.99
IUPAC Name4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESC#CCn1nc(Br)c2c(NC(=O)c3csc4c(N)ncnc34)cccc21
InChIInChI=1S/C17H11BrN6OS/c1-2-6-24-11-5-3-4-10(12(11)15(18)23-24)22-17(25)9-7-26-14-13(9)20-8-21-16(14)19/h1,3-5,7-8H,6H2,(H,22,25)(H2,19,20,21)
InChIKeyOQEOGHFANVXOGL-UHFFFAOYSA-N
XLogP3.27
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 72695028
CID 72695028
CID 72943374
CID 72943374
CID 72943377
CID 72943377
CID 72943378
CID 72943378
CID 72943501
CID 72943501
CID 72943503
CID 72943503
CID 72943506
CID 72943506
CID 72943630
CID 72943630
CID 72943753
CID 72943753
CID 72943755
CID 72943755
CID 72943756
CID 72943756
CID 142717204
CID 142717204

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943504) is 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide is C#CCn1nc(Br)c2c(NC(=O)c3csc4c(N)ncnc34)cccc21.
What is the InChIKey of 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OQEOGHFANVXOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN6OS/c1-2-6-24-11-5-3-4-10(12(11)15(18)23-24)22-17(25)9-7-26-14-13(9)20-8-21-16(14)19/h1,3-5,7-8H,6H2,(H,22,25)(H2,19,20,21).
What are the key properties of 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 427.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-bromo-1-prop-2-ynylindazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).