2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile

C28H33N7O2 — CID 161158595

About 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile

2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile (PubChem CID 161158595) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile
• PubChem CID: 161158595
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile
• SMILES: CCN1CCN(c2cc(OC)c(Nc3nccc(-c4cnc5c(c4)C(C)(CO)CC5)n3)cc2C#N)CC1
• InChI: InChI=1S/C28H33N7O2/c1-4-34-9-11-35(12-10-34)25-15-26(37-3)24(14-19(25)16-29)33-27-30-8-6-22(32-27)20-13-21-23(31-17-20)5-7-28(21,2)18-36/h6,8,13-15,17,36H,4-5,7,9-12,18H2,1-3H3,(H,30,32,33)
• InChIKey: UPPXJWSKCCOBLP-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 110.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile?

The IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile (CID 161158595) is 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile.

What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile?

The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile is CCN1CCN(c2cc(OC)c(Nc3nccc(-c4cnc5c(c4)C(C)(CO)CC5)n3)cc2C#N)CC1.

What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile?

The InChIKey is UPPXJWSKCCOBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-4-34-9-11-35(12-10-34)25-15-26(37-3)24(14-19(25)16-29)33-27-30-8-6-22(32-27)20-13-21-23(31-17-20)5-7-28(21,2)18-36/h6,8,13-15,17,36H,4-5,7,9-12,18H2,1-3H3,(H,30,32,33).

What are the key properties of 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile?

2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile has a molecular weight of 499.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylpiperazin-1-yl)-5-[[4-[5-(hydroxymethyl)-5-methyl-6,7-dihydrocyclopenta[b]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methoxybenzonitrile is sourced from PubChem (CID 161158595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).