[3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol

C27H32N6O2 — CID 145428049

About [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol

[3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol (PubChem CID 145428049) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol.

Molecular Properties

• Compound Name: [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol
• PubChem CID: 145428049
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol
• SMILES: CC#Cc1cc(-c2ccnc(Nc3cc(C)nn3CCC3(C)COC3)n2)cc2c1NCC2(C)CO
• InChI: InChI=1S/C27H32N6O2/c1-5-6-19-12-20(13-21-24(19)29-14-27(21,4)15-34)22-7-9-28-25(30-22)31-23-11-18(2)32-33(23)10-8-26(3)16-35-17-26/h7,9,11-13,29,34H,8,10,14-17H2,1-4H3,(H,28,30,31)
• InChIKey: JABDSFZZOZLSDV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol?

The IUPAC name of [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol (CID 145428049) is [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol.

What is the SMILES notation for [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol?

The canonical SMILES for [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol is CC#Cc1cc(-c2ccnc(Nc3cc(C)nn3CCC3(C)COC3)n2)cc2c1NCC2(C)CO.

What is the InChIKey of [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol?

The InChIKey is JABDSFZZOZLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-5-6-19-12-20(13-21-24(19)29-14-27(21,4)15-34)22-7-9-28-25(30-22)31-23-11-18(2)32-33(23)10-8-26(3)16-35-17-26/h7,9,11-13,29,34H,8,10,14-17H2,1-4H3,(H,28,30,31).

What are the key properties of [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol?

[3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol has a molecular weight of 472.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-[2-[[5-methyl-2-[2-(3-methyloxetan-3-yl)ethyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-7-prop-1-ynyl-1,2-dihydroindol-3-yl]methanol is sourced from PubChem (CID 145428049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).