2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile

C28H29N7O — CID 160807832

About 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile

2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile (PubChem CID 160807832) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile
• PubChem CID: 160807832
• Molecular Formula: C28H29N7O
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.24
• IUPAC Name: 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile
• SMILES: CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(C(C)(C)C#N)ccn5)n4)ccc3[nH]2)CC1
• InChI: InChI=1S/C28H29N7O/c1-28(2,18-29)21-6-8-30-24(17-21)23-7-9-31-26(33-23)15-19-4-5-22-20(14-19)16-25(32-22)27(36)35-12-10-34(3)11-13-35/h4-9,14,16-17,32H,10-13,15H2,1-3H3
• InChIKey: SDXUFXIYHJDLQO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile?

The IUPAC name of 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile (CID 160807832) is 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile is CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(C(C)(C)C#N)ccn5)n4)ccc3[nH]2)CC1.

What is the InChIKey of 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile?

The InChIKey is SDXUFXIYHJDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-28(2,18-29)21-6-8-30-24(17-21)23-7-9-31-26(33-23)15-19-4-5-22-20(14-19)16-25(32-22)27(36)35-12-10-34(3)11-13-35/h4-9,14,16-17,32H,10-13,15H2,1-3H3.

What are the key properties of 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile?

2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile has a molecular weight of 479.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile is sourced from PubChem (CID 160807832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).