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

C20H24N6O3 — CID 71225528

IUPAC4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC3CCC(O)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C20H24N6O3/c1-29-17-8-13(6-7-22-17)16-9-15(18-19(21)24-11-25-26(16)18)20(28)23-10-12-2-4-14(27)5-3-12/h6-9,11-12,14,27H,2-5,10H2,1H3,(H,23,28)(H2,21,24,25)
InChIKeyWMYHUUNEGHOXSG-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.66
Rot. Bonds5

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

4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225528) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225528
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC3CCC(O)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C20H24N6O3/c1-29-17-8-13(6-7-22-17)16-9-15(18-19(21)24-11-25-26(16)18)20(28)23-10-12-2-4-14(27)5-3-12/h6-9,11-12,14,27H,2-5,10H2,1H3,(H,23,28)(H2,21,24,25)
InChIKeyWMYHUUNEGHOXSG-UHFFFAOYSA-N
XLogP1.66
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.66
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-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225528) is 4-amino-N-[(4-hydroxycyclohexyl)methyl]-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-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1cc(-c2cc(C(=O)NCC3CCC(O)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is WMYHUUNEGHOXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-29-17-8-13(6-7-22-17)16-9-15(18-19(21)24-11-25-26(16)18)20(28)23-10-12-2-4-14(27)5-3-12/h6-9,11-12,14,27H,2-5,10H2,1H3,(H,23,28)(H2,21,24,25).
What are the key properties of 4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.66, 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-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).