7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide

C23H35N9O — CID 143606530

IUPAC7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide
SMILESCCCCN(C)Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCCC3)nn12.NC=O
InChIInChI=1S/C22H32N8.CH3NO/c1-3-4-11-28(2)15-17-9-10-19-21(23-20-14-18(25-26-20)16-7-8-16)24-22(27-30(17)19)29-12-5-6-13-29;2-1-3/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H2,23,24,25,26,27);1H,(H2,2,3)
InChIKeyVBURWNVSMMQZDP-UHFFFAOYSA-N
MW453.60 g/mol
LogP3.01
Rot. Bonds9

About 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide

7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide (PubChem CID 143606530) has the molecular formula C23H35N9O and a molecular weight of 453.60 g/mol. Its IUPAC name is 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide.

Molecular Properties

Compound Name7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide
PubChem CID143606530
Molecular FormulaC23H35N9O
Molecular Weight453.60 g/mol
Exact Mass453.30
IUPAC Name7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide
SMILESCCCCN(C)Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCCC3)nn12.NC=O
InChIInChI=1S/C22H32N8.CH3NO/c1-3-4-11-28(2)15-17-9-10-19-21(23-20-14-18(25-26-20)16-7-8-16)24-22(27-30(17)19)29-12-5-6-13-29;2-1-3/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H2,23,24,25,26,27);1H,(H2,2,3)
InChIKeyVBURWNVSMMQZDP-UHFFFAOYSA-N
XLogP3.01
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide?
The IUPAC name of 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide (CID 143606530) is 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide.
What is the SMILES notation for 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide?
The canonical SMILES for 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide is CCCCN(C)Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCCC3)nn12.NC=O.
What is the InChIKey of 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide?
The InChIKey is VBURWNVSMMQZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8.CH3NO/c1-3-4-11-28(2)15-17-9-10-19-21(23-20-14-18(25-26-20)16-7-8-16)24-22(27-30(17)19)29-12-5-6-13-29;2-1-3/h9-10,14,16H,3-8,11-13,15H2,1-2H3,(H2,23,24,25,26,27);1H,(H2,2,3).
What are the key properties of 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide?
7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide has a molecular weight of 453.60 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[butyl(methyl)amino]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;formamide is sourced from PubChem (CID 143606530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).