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

C₃₀H₃₁N₇O₂ — CID 158710998

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

2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile (PubChem CID 158710998) has the molecular formula C₃₀H₃₁N₇O₂ and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile
• PubChem CID: 158710998
• Molecular Formula: C₃₀H₃₁N₇O₂
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile
• SMILES: CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCC6(CC#N)CC6)ccn5)n4)ccc3[nH]2)CC1
• InChI: InChI=1S/C30H31N7O2/c1-36-12-14-37(15-13-36)29(38)27-18-22-16-21(2-3-24(22)34-27)17-28-33-11-5-25(35-28)26-19-23(4-10-32-26)39-20-30(6-7-30)8-9-31/h2-5,10-11,16,18-19,34H,6-8,12-15,17,20H2,1H3
• InChIKey: IISFSSOPWHKIMM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile (CID 158710998) is 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile.

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

The canonical SMILES for 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile is CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCC6(CC#N)CC6)ccn5)n4)ccc3[nH]2)CC1.

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

The InChIKey is IISFSSOPWHKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-36-12-14-37(15-13-36)29(38)27-18-22-16-21(2-3-24(22)34-27)17-28-33-11-5-25(35-28)26-19-23(4-10-32-26)39-20-30(6-7-30)8-9-31/h2-5,10-11,16,18-19,34H,6-8,12-15,17,20H2,1H3.

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

2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile has a molecular weight of 521.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 158710998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158710998 — identifiers, structure, computed properties (public domain)

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