[5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C29H34N6O3 — CID 123842313

About [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 123842313) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 123842313
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(O)C(C)Oc1ccnc(-c2ccnc(CCc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
• InChI: InChI=1S/C29H34N6O3/c1-19(36)20(2)38-23-8-10-30-26(18-23)25-9-11-31-28(33-25)7-5-21-4-6-24-22(16-21)17-27(32-24)29(37)35-14-12-34(3)13-15-35/h4,6,8-11,16-20,32,36H,5,7,12-15H2,1-3H3
• InChIKey: KNIBUHKDDNZNDE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 123842313) is [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(O)C(C)Oc1ccnc(-c2ccnc(CCc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.

What is the InChIKey of [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is KNIBUHKDDNZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-19(36)20(2)38-23-8-10-30-26(18-23)25-9-11-31-28(33-25)7-5-21-4-6-24-22(16-21)17-27(32-24)29(37)35-14-12-34(3)13-15-35/h4,6,8-11,16-20,32,36H,5,7,12-15H2,1-3H3.

What are the key properties of [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

[5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 514.63 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[4-(3-hydroxybutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]ethyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 123842313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).