4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

C25H28N8O3 — CID 130363290

IUPAC4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C(C)C)o4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C25H28N8O3/c1-14(2)22-29-30-23(36-22)18-12-19(33-20(18)21(26)27-13-28-33)16-7-6-8-17(11-16)31-9-10-32(15(3)34)25(4,5)24(31)35/h6-8,11-14H,9-10H2,1-5H3,(H2,26,27,28)
InChIKeyBZFYKNDIMPKFTP-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.13
Rot. Bonds4

About 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363290) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363290
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C(C)C)o4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C25H28N8O3/c1-14(2)22-29-30-23(36-22)18-12-19(33-20(18)21(26)27-13-28-33)16-7-6-8-17(11-16)31-9-10-32(15(3)34)25(4,5)24(31)35/h6-8,11-14H,9-10H2,1-5H3,(H2,26,27,28)
InChIKeyBZFYKNDIMPKFTP-UHFFFAOYSA-N
XLogP3.13
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-Difluoro-5-[5-isopropyl-6-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 11442803
5-[6-(5-Dimethylamino-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 9982235
2,4-Difluoro-5-[5-isopropyl-6-(5-methyl-[1,3,4]oxadiazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 10478569
2,4-Difluoro-5-[6-(5-isobutyl-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 11352215
5-[6-(5-Ethyl-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 11374515
5-[[6-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide
CID 11518397
N-cyclopropyl-2,4-difluoro-5-[[6-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
CID 11627158
N-cyclopropyl-2,4-difluoro-5-[[6-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
CID 11720813
N-cyclopropyl-2,4-difluoro-5-[[5-propan-2-yl-6-[5-(propan-2-ylamino)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
CID 21049437
US10214537, Example 536
CID 132209948
5-[6-(5-Dimethylaminomethyl-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 11167666
N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
CID 11533783

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363290) is 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C(C)C)o4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is BZFYKNDIMPKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-14(2)22-29-30-23(36-22)18-12-19(33-20(18)21(26)27-13-28-33)16-7-6-8-17(11-16)31-9-10-32(15(3)34)25(4,5)24(31)35/h6-8,11-14H,9-10H2,1-5H3,(H2,26,27,28).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 488.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).