2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C21H32N8 — CID 162652875

IUPAC2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCN(C)C1CCC(Nc2nc(Nc3cnn(C(C)(C)C)c3)nn3cccc23)CC1
InChIInChI=1S/C21H32N8/c1-21(2,3)29-14-16(13-22-29)24-20-25-19(18-7-6-12-28(18)26-20)23-15-8-10-17(11-9-15)27(4)5/h6-7,12-15,17H,8-11H2,1-5H3,(H2,23,24,25,26)
InChIKeyHAMIJSFHHBSZPB-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.71
Rot. Bonds5

About 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 162652875) has the molecular formula C21H32N8 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID162652875
Molecular FormulaC21H32N8
Molecular Weight396.54 g/mol
Exact Mass396.27
IUPAC Name2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCN(C)C1CCC(Nc2nc(Nc3cnn(C(C)(C)C)c3)nn3cccc23)CC1
InChIInChI=1S/C21H32N8/c1-21(2,3)29-14-16(13-22-29)24-20-25-19(18-7-6-12-28(18)26-20)23-15-8-10-17(11-9-15)27(4)5/h6-7,12-15,17H,8-11H2,1-5H3,(H2,23,24,25,26)
InChIKeyHAMIJSFHHBSZPB-UHFFFAOYSA-N
XLogP3.71
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 162652875) is 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CN(C)C1CCC(Nc2nc(Nc3cnn(C(C)(C)C)c3)nn3cccc23)CC1.
What is the InChIKey of 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is HAMIJSFHHBSZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8/c1-21(2,3)29-14-16(13-22-29)24-20-25-19(18-7-6-12-28(18)26-20)23-15-8-10-17(11-9-15)27(4)5/h6-7,12-15,17H,8-11H2,1-5H3,(H2,23,24,25,26).
What are the key properties of 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 396.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-tert-butylpyrazol-4-yl)-4-N-[4-(dimethylamino)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 162652875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).