[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C27H31N7O3 — CID 71235779

About [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71235779) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 71235779
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(CO)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
• InChI: InChI=1S/C27H31N7O3/c1-18(16-35)17-37-21-5-7-28-24(15-21)23-6-8-29-27(32-23)30-20-3-4-22-19(13-20)14-25(31-22)26(36)34-11-9-33(2)10-12-34/h3-8,13-15,18,31,35H,9-12,16-17H2,1-2H3,(H,29,30,32)
• InChIKey: REFZMCSYHQNHGQ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71235779) is [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(CO)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.

What is the InChIKey of [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is REFZMCSYHQNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-18(16-35)17-37-21-5-7-28-24(15-21)23-6-8-29-27(32-23)30-20-3-4-22-19(13-20)14-25(31-22)26(36)34-11-9-33(2)10-12-34/h3-8,13-15,18,31,35H,9-12,16-17H2,1-2H3,(H,29,30,32).

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

[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 501.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71235779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).