4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C21H27N7O2 — CID 71225395

IUPAC4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCC(C)Oc1cc(-c2cc(C(=O)NC3CCC(N)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C21H27N7O2/c1-12(2)30-18-9-13(7-8-24-18)17-10-16(19-20(23)25-11-26-28(17)19)21(29)27-15-5-3-14(22)4-6-15/h7-12,14-15H,3-6,22H2,1-2H3,(H,27,29)(H2,23,25,26)
InChIKeyYWCWONVZQXQWQT-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.16
Rot. Bonds5

About 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225395) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225395
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCC(C)Oc1cc(-c2cc(C(=O)NC3CCC(N)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C21H27N7O2/c1-12(2)30-18-9-13(7-8-24-18)17-10-16(19-20(23)25-11-26-28(17)19)21(29)27-15-5-3-14(22)4-6-15/h7-12,14-15H,3-6,22H2,1-2H3,(H,27,29)(H2,23,25,26)
InChIKeyYWCWONVZQXQWQT-UHFFFAOYSA-N
XLogP2.16
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225395) is 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is CC(C)Oc1cc(-c2cc(C(=O)NC3CCC(N)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is YWCWONVZQXQWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-12(2)30-18-9-13(7-8-24-18)17-10-16(19-20(23)25-11-26-28(17)19)21(29)27-15-5-3-14(22)4-6-15/h7-12,14-15H,3-6,22H2,1-2H3,(H,27,29)(H2,23,25,26).
What are the key properties of 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-aminocyclohexyl)-7-(2-propan-2-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).