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

C22H25ClN6O3 — CID 130363275

IUPAC4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIInChI=1S/C22H25ClN6O3/c1-12(30)15-6-5-14(17-10-16(23)19-20(24)25-11-26-29(17)19)9-18(15)27-7-8-28(13(2)31)22(3,4)21(27)32/h5-6,9-12,30H,7-8H2,1-4H3,(H2,24,25,26)
InChIKeyDKPCGSGFAWPCBV-UHFFFAOYSA-N
MW456.93 g/mol
LogP2.66
Rot. Bonds3

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

4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363275) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363275
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Name4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIInChI=1S/C22H25ClN6O3/c1-12(30)15-6-5-14(17-10-16(23)19-20(24)25-11-26-29(17)19)9-18(15)27-7-8-28(13(2)31)22(3,4)21(27)32/h5-6,9-12,30H,7-8H2,1-4H3,(H2,24,25,26)
InChIKeyDKPCGSGFAWPCBV-UHFFFAOYSA-N
XLogP2.66
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

US10214537, Example 637
CID 132220480
US10214537, Example 625
CID 130363056
US10214537, Example 642
CID 130363102
US10214537, Example 581
CID 130363211
US10214537, Example 587
CID 130363239
US10214537, Example 585
CID 130363298
US10214537, Example 628
CID 132220484
US10214537, Example 814
CID 130363035
US10214537, Example 756
CID 130363218
US10214537, Example 753
CID 130363255
US10214537, Example 759
CID 130363272
US10214537, Example 817
CID 130363404

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363275) is 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is DKPCGSGFAWPCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-12(30)15-6-5-14(17-10-16(23)19-20(24)25-11-26-29(17)19)9-18(15)27-7-8-28(13(2)31)22(3,4)21(27)32/h5-6,9-12,30H,7-8H2,1-4H3,(H2,24,25,26).
What are the key properties of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 456.93 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).