N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol

C31H31IN12O4 — CID 157150912

About N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol

N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol (PubChem CID 157150912) has the molecular formula C31H31IN12O4 and a molecular weight of 762.57 g/mol. Its IUPAC name is N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
• PubChem CID: 157150912
• Molecular Formula: C31H31IN12O4
• Molecular Weight: 762.57 g/mol
• Exact Mass: 762.16
• IUPAC Name: N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
• SMILES: COc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.Nc1ncnc2c1c(I)nn2CCO
• InChI: InChI=1S/C24H23N7O3.C7H8IN5O/c1-30-17-6-4-3-5-14(17)11-18(30)24(33)28-16-8-7-15(12-19(16)34-2)21-20-22(25)26-13-27-23(20)31(29-21)9-10-32;8-5-4-6(9)10-3-11-7(4)13(12-5)1-2-14/h3-8,11-13,32H,9-10H2,1-2H3,(H,28,33)(H2,25,26,27);3,14H,1-2H2,(H2,9,10,11)
• InChIKey: ALGASEKFLOWAHJ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 222.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol?

The IUPAC name of N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol (CID 157150912) is N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol.

What is the SMILES notation for N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol?

The canonical SMILES for N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol is COc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.Nc1ncnc2c1c(I)nn2CCO.

What is the InChIKey of N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol?

The InChIKey is ALGASEKFLOWAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3.C7H8IN5O/c1-30-17-6-4-3-5-14(17)11-18(30)24(33)28-16-8-7-15(12-19(16)34-2)21-20-22(25)26-13-27-23(20)31(29-21)9-10-32;8-5-4-6(9)10-3-11-7(4)13(12-5)1-2-14/h3-8,11-13,32H,9-10H2,1-2H3,(H,28,33)(H2,25,26,27);3,14H,1-2H2,(H2,9,10,11).

What are the key properties of N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol?

N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol has a molecular weight of 762.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol is sourced from PubChem (CID 157150912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).