methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate

C26H30N8O3 — CID 138553684

About methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate

methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate (PubChem CID 138553684) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate
• PubChem CID: 138553684
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate
• SMILES: C=CCN1C(O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2N1c1cccc(CN(C)C(=O)OC)n1
• InChI: InChI=1S/C26H30N8O3/c1-4-12-33-24(35)21-15-28-25(30-19-9-8-17-10-11-27-14-18(17)13-19)31-23(21)34(33)22-7-5-6-20(29-22)16-32(2)26(36)37-3/h4-9,13,15,24,27,35H,1,10-12,14,16H2,2-3H3,(H,28,30,31)
• InChIKey: YBGXSFZUKPRYBO-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate?

The IUPAC name of methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate (CID 138553684) is methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate?

The canonical SMILES for methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate is C=CCN1C(O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2N1c1cccc(CN(C)C(=O)OC)n1.

What is the InChIKey of methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate?

The InChIKey is YBGXSFZUKPRYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-4-12-33-24(35)21-15-28-25(30-19-9-8-17-10-11-27-14-18(17)13-19)31-23(21)34(33)22-7-5-6-20(29-22)16-32(2)26(36)37-3/h4-9,13,15,24,27,35H,1,10-12,14,16H2,2-3H3,(H,28,30,31).

What are the key properties of methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate?

methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate has a molecular weight of 502.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 138553684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).