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

C22H18N6S — CID 59130380

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)CCN(c1nc(Nc3ccc4[nH]ncc4c3)c3sccc3n1)C2
InChIInChI=1S/C22H18N6S/c1-2-4-15-13-28(9-7-14(15)3-1)22-25-19-8-10-29-20(19)21(26-22)24-17-5-6-18-16(11-17)12-23-27-18/h1-6,8,10-12H,7,9,13H2,(H,23,27)(H,24,25,26)
InChIKeyUJHUEIUHXMUYRO-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.87
Rot. Bonds3

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 59130380) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID59130380
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)CCN(c1nc(Nc3ccc4[nH]ncc4c3)c3sccc3n1)C2
InChIInChI=1S/C22H18N6S/c1-2-4-15-13-28(9-7-14(15)3-1)22-25-19-8-10-29-20(19)21(26-22)24-17-5-6-18-16(11-17)12-23-27-18/h1-6,8,10-12H,7,9,13H2,(H,23,27)(H,24,25,26)
InChIKeyUJHUEIUHXMUYRO-UHFFFAOYSA-N
XLogP4.87
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine (CID 59130380) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine is c1ccc2c(c1)CCN(c1nc(Nc3ccc4[nH]ncc4c3)c3sccc3n1)C2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is UJHUEIUHXMUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c1-2-4-15-13-28(9-7-14(15)3-1)22-25-19-8-10-29-20(19)21(26-22)24-17-5-6-18-16(11-17)12-23-27-18/h1-6,8,10-12H,7,9,13H2,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 398.50 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59130380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).