(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde

C34H39N11O2 — CID 170715340

About (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde

(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde (PubChem CID 170715340) has the molecular formula C34H39N11O2 and a molecular weight of 633.76 g/mol. Its IUPAC name is (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde
• PubChem CID: 170715340
• Molecular Formula: C34H39N11O2
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.33
• IUPAC Name: (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde
• SMILES: CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC)cccc23)n1.O=CCN1CCC(Oc2ncc(-c3ccncc3)cn2)C1
• InChI: InChI=1S/C19H23N7.C15H16N4O2/c1-11-9-24-19(25-16(20)8-12(2)21-3)26-17(11)14-10-23-18-13(14)6-5-7-15(18)22-4;20-8-7-19-6-3-14(11-19)21-15-17-9-13(10-18-15)12-1-4-16-5-2-12/h5-10,21-23H,1-4H3,(H2,20,24,25,26);1-2,4-5,8-10,14H,3,6-7,11H2/b12-8-
• InChIKey: SLOJSFYIFWWXAG-JCTPKUEWSA-N
• XLogP: 4.28
• TPSA: 172.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde?

The IUPAC name of (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde (CID 170715340) is (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde.

What is the SMILES notation for (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde?

The canonical SMILES for (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC)cccc23)n1.O=CCN1CCC(Oc2ncc(-c3ccncc3)cn2)C1.

What is the InChIKey of (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde?

The InChIKey is SLOJSFYIFWWXAG-JCTPKUEWSA-N. The full InChI is InChI=1S/C19H23N7.C15H16N4O2/c1-11-9-24-19(25-16(20)8-12(2)21-3)26-17(11)14-10-23-18-13(14)6-5-7-15(18)22-4;20-8-7-19-6-3-14(11-19)21-15-17-9-13(10-18-15)12-1-4-16-5-2-12/h5-10,21-23H,1-4H3,(H2,20,24,25,26);1-2,4-5,8-10,14H,3,6-7,11H2/b12-8-;.

What are the key properties of (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde?

(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde has a molecular weight of 633.76 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 170715340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).