1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate

C28H39N7O3S — CID 142557724

About 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate

1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate (PubChem CID 142557724) has the molecular formula C28H39N7O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate
• PubChem CID: 142557724
• Molecular Formula: C28H39N7O3S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(CS(C)=O)C4)nc2n1-c1ccnc(C(C)(C)C)c1.O.[H][H]
• InChI: InChI=1S/C28H35N7O2S.H2O.H2/c1-18(2)34-26(36)23-15-30-27(32-25(23)35(34)22-9-11-29-24(14-22)28(3,4)5)31-21-8-7-20-16-33(17-38(6)37)12-10-19(20)13-21;;/h7-9,11,13-15,18H,10,12,16-17H2,1-6H3,(H,30,31,32);1H2;1H
• InChIKey: NHDJGMGPBAVDMK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 129.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate (CID 142557724) is 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(CS(C)=O)C4)nc2n1-c1ccnc(C(C)(C)C)c1.O.[H][H].

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate?

The InChIKey is NHDJGMGPBAVDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S.H2O.H2/c1-18(2)34-26(36)23-15-30-27(32-25(23)35(34)22-9-11-29-24(14-22)28(3,4)5)31-21-8-7-20-16-33(17-38(6)37)12-10-19(20)13-21;;/h7-9,11,13-15,18H,10,12,16-17H2,1-6H3,(H,30,31,32);1H2;1H.

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate?

1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate has a molecular weight of 553.73 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate is sourced from PubChem (CID 142557724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).