4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide

C23H25N7O2 — CID 145427863

About 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide

4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 145427863) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide
• PubChem CID: 145427863
• Molecular Formula: C23H25N7O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.21
• IUPAC Name: 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide
• SMILES: CC#Cc1cc(-c2ccnc(Nc3cnn(C)c3C(=O)NC)n2)cc2c1NCC2(C)CO
• InChI: InChI=1S/C23H25N7O2/c1-5-6-14-9-15(10-16-19(14)26-12-23(16,2)13-31)17-7-8-25-22(28-17)29-18-11-27-30(4)20(18)21(32)24-3/h7-11,26,31H,12-13H2,1-4H3,(H,24,32)(H,25,28,29)
• InChIKey: IMCHMVTWLNDLTC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 116.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
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 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide?

The IUPAC name of 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide (CID 145427863) is 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide?

The canonical SMILES for 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide is CC#Cc1cc(-c2ccnc(Nc3cnn(C)c3C(=O)NC)n2)cc2c1NCC2(C)CO.

What is the InChIKey of 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide?

The InChIKey is IMCHMVTWLNDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-5-6-14-9-15(10-16-19(14)26-12-23(16,2)13-31)17-7-8-25-22(28-17)29-18-11-27-30(4)20(18)21(32)24-3/h7-11,26,31H,12-13H2,1-4H3,(H,24,32)(H,25,28,29).

What are the key properties of 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide?

4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(hydroxymethyl)-3-methyl-7-prop-1-ynyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 145427863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).