5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H29ClN8O — CID 145428089

About 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145428089) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 145428089
• Molecular Formula: C25H29ClN8O
• Molecular Weight: 493.02 g/mol
• Exact Mass: 492.22
• IUPAC Name: 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CN1CCC(Cn2nc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)CC1
• InChI: InChI=1S/C25H29ClN8O/c1-25(15-35)14-29-23-18(12-27)9-17(10-19(23)25)20-3-6-28-24(30-20)31-22-11-21(26)32-34(22)13-16-4-7-33(2)8-5-16/h3,6,9-11,16,29,35H,4-5,7-8,13-15H2,1-2H3,(H,28,30,31)
• InChIKey: VCLVTLFPGJUSPM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 114.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.02
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145428089) is 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CN1CCC(Cn2nc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)CC1.

What is the InChIKey of 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is VCLVTLFPGJUSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-25(15-35)14-29-23-18(12-27)9-17(10-19(23)25)20-3-6-28-24(30-20)31-22-11-21(26)32-34(22)13-16-4-7-33(2)8-5-16/h3,6,9-11,16,29,35H,4-5,7-8,13-15H2,1-2H3,(H,28,30,31).

What are the key properties of 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 493.02 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).