2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C27H31N9O2 — CID 171755662

About 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 171755662) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 171755662
• Molecular Formula: C27H31N9O2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
• SMILES: COCc1cc(Nc2ncc(C#N)c(Nc3cccc(N4CCCC4=O)n3)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C27H31N9O2/c1-34-11-13-35(14-12-34)22-9-8-21(15-19(22)18-38-2)30-27-29-17-20(16-28)26(33-27)32-23-5-3-6-24(31-23)36-10-4-7-25(36)37/h3,5-6,8-9,15,17H,4,7,10-14,18H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: OOVBVDWVMVBRRD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 122.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 171755662) is 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is COCc1cc(Nc2ncc(C#N)c(Nc3cccc(N4CCCC4=O)n3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is OOVBVDWVMVBRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-34-11-13-35(14-12-34)22-9-8-21(15-19(22)18-38-2)30-27-29-17-20(16-28)26(33-27)32-23-5-3-6-24(31-23)36-10-4-7-25(36)37/h3,5-6,8-9,15,17H,4,7,10-14,18H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 513.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171755662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).