1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol

C24H26N6O — CID 90335340

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1
InChIInChI=1S/C24H26N6O/c1-29-13-20-7-6-18(10-23(20)28-29)22-11-24(27-16-26-22)25-12-21(31)15-30-9-8-17-4-2-3-5-19(17)14-30/h2-7,10-11,13,16,21,31H,8-9,12,14-15H2,1H3,(H,25,26,27)
InChIKeyOXWIVEWTPMQMON-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.86
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 90335340) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol
PubChem CID90335340
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1
InChIInChI=1S/C24H26N6O/c1-29-13-20-7-6-18(10-23(20)28-29)22-11-24(27-16-26-22)25-12-21(31)15-30-9-8-17-4-2-3-5-19(17)14-30/h2-7,10-11,13,16,21,31H,8-9,12,14-15H2,1H3,(H,25,26,27)
InChIKeyOXWIVEWTPMQMON-UHFFFAOYSA-N
XLogP2.86
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol (CID 90335340) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol is Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is OXWIVEWTPMQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-29-13-20-7-6-18(10-23(20)28-29)22-11-24(27-16-26-22)25-12-21(31)15-30-9-8-17-4-2-3-5-19(17)14-30/h2-7,10-11,13,16,21,31H,8-9,12,14-15H2,1H3,(H,25,26,27).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 414.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 90335340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).