2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine

C21H15BrN6S — CID 59130314

IUPAC2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESBrc1ccc2c(c1)CCN2c1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1
InChIInChI=1S/C21H15BrN6S/c22-14-1-4-18-12(9-14)5-7-28(18)21-25-17-6-8-29-19(17)20(26-21)24-15-2-3-16-13(10-15)11-23-27-16/h1-4,6,8-11H,5,7H2,(H,23,27)(H,24,25,26)
InChIKeyLKPUVYBMIADJQZ-UHFFFAOYSA-N
MW463.36 g/mol
LogP5.77
Rot. Bonds3

About 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine

2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 59130314) has the molecular formula C21H15BrN6S and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID59130314
Molecular FormulaC21H15BrN6S
Molecular Weight463.36 g/mol
Exact Mass462.03
IUPAC Name2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESBrc1ccc2c(c1)CCN2c1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1
InChIInChI=1S/C21H15BrN6S/c22-14-1-4-18-12(9-14)5-7-28(18)21-25-17-6-8-29-19(17)20(26-21)24-15-2-3-16-13(10-15)11-23-27-16/h1-4,6,8-11H,5,7H2,(H,23,27)(H,24,25,26)
InChIKeyLKPUVYBMIADJQZ-UHFFFAOYSA-N
XLogP5.77
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine (CID 59130314) is 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine is Brc1ccc2c(c1)CCN2c1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.
What is the InChIKey of 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is LKPUVYBMIADJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6S/c22-14-1-4-18-12(9-14)5-7-28(18)21-25-17-6-8-29-19(17)20(26-21)24-15-2-3-16-13(10-15)11-23-27-16/h1-4,6,8-11H,5,7H2,(H,23,27)(H,24,25,26).
What are the key properties of 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 463.36 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydroindol-1-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59130314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).