4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C24H32N6O3 — CID 71225299

IUPAC4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(OCC(C)(C)C)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C24H32N6O3/c1-24(2,3)13-33-17-7-5-16(6-8-17)29-23(31)18-12-19(15-9-10-26-20(11-15)32-4)30-21(18)22(25)27-14-28-30/h9-12,14,16-17H,5-8,13H2,1-4H3,(H,29,31)(H2,25,27,28)
InChIKeyZYJAEJQDWAWYRQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.49
Rot. Bonds6

About 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225299) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225299
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(OCC(C)(C)C)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C24H32N6O3/c1-24(2,3)13-33-17-7-5-16(6-8-17)29-23(31)18-12-19(15-9-10-26-20(11-15)32-4)30-21(18)22(25)27-14-28-30/h9-12,14,16-17H,5-8,13H2,1-4H3,(H,29,31)(H2,25,27,28)
InChIKeyZYJAEJQDWAWYRQ-UHFFFAOYSA-N
XLogP3.49
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225299) is 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1cc(-c2cc(C(=O)NC3CCC(OCC(C)(C)C)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is ZYJAEJQDWAWYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-24(2,3)13-33-17-7-5-16(6-8-17)29-23(31)18-12-19(15-9-10-26-20(11-15)32-4)30-21(18)22(25)27-14-28-30/h9-12,14,16-17H,5-8,13H2,1-4H3,(H,29,31)(H2,25,27,28).
What are the key properties of 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(2,2-dimethylpropoxy)cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).