3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide

C28H30N8O3 — CID 130363214

IUPAC3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide
SMILESCc1noc(C)c1CN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H30N8O3/c1-17-23(18(2)39-33-17)15-34(3)28(37)20-6-4-5-19(13-20)25-14-22(26-27(29)30-16-32-36(25)26)24-7-10-31-35(24)21-8-11-38-12-9-21/h4-7,10,13-14,16,21H,8-9,11-12,15H2,1-3H3,(H2,29,30,32)
InChIKeyIAYHIJWKMWPTOP-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.07
Rot. Bonds6

About 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide

3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide (PubChem CID 130363214) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide
PubChem CID130363214
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide
SMILESCc1noc(C)c1CN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H30N8O3/c1-17-23(18(2)39-33-17)15-34(3)28(37)20-6-4-5-19(13-20)25-14-22(26-27(29)30-16-32-36(25)26)24-7-10-31-35(24)21-8-11-38-12-9-21/h4-7,10,13-14,16,21H,8-9,11-12,15H2,1-3H3,(H2,29,30,32)
InChIKeyIAYHIJWKMWPTOP-UHFFFAOYSA-N
XLogP4.07
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide?
The IUPAC name of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide (CID 130363214) is 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide is Cc1noc(C)c1CN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide?
The InChIKey is IAYHIJWKMWPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-17-23(18(2)39-33-17)15-34(3)28(37)20-6-4-5-19(13-20)25-14-22(26-27(29)30-16-32-36(25)26)24-7-10-31-35(24)21-8-11-38-12-9-21/h4-7,10,13-14,16,21H,8-9,11-12,15H2,1-3H3,(H2,29,30,32).
What are the key properties of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide?
3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide has a molecular weight of 526.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 130363214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).