1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one

C21H22ClN7O2 — CID 130362852

IUPAC1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(c2cncc(-c3cc(Cl)c4c(N)ncnn34)c2)CCN1C(=O)C1CC1
InChIInChI=1S/C21H22ClN7O2/c1-21(2)20(31)27(5-6-28(21)19(30)12-3-4-12)14-7-13(9-24-10-14)16-8-15(22)17-18(23)25-11-26-29(16)17/h7-12H,3-6H2,1-2H3,(H2,23,25,26)
InChIKeyIGFMZNNIIBTDSC-UHFFFAOYSA-N
MW439.91 g/mol
LogP2.39
Rot. Bonds3

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

1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one (PubChem CID 130362852) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
PubChem CID130362852
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(c2cncc(-c3cc(Cl)c4c(N)ncnn34)c2)CCN1C(=O)C1CC1
InChIInChI=1S/C21H22ClN7O2/c1-21(2)20(31)27(5-6-28(21)19(30)12-3-4-12)14-7-13(9-24-10-14)16-8-15(22)17-18(23)25-11-26-29(16)17/h7-12H,3-6H2,1-2H3,(H2,23,25,26)
InChIKeyIGFMZNNIIBTDSC-UHFFFAOYSA-N
XLogP2.39
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
CID 130362989
4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130363149
1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130363087
2-(4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
CID 130363105
4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130363527
1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
CID 130362965
4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363139
4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 145068288
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
CID 145068535
4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(6S)-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)-2-oxopiperazin-1-yl]benzonitrile
CID 130363438

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one (CID 130362852) is 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)N(c2cncc(-c3cc(Cl)c4c(N)ncnn34)c2)CCN1C(=O)C1CC1.
What is the InChIKey of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is IGFMZNNIIBTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-21(2)20(31)27(5-6-28(21)19(30)12-3-4-12)14-7-13(9-24-10-14)16-8-15(22)17-18(23)25-11-26-29(16)17/h7-12H,3-6H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 439.91 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-pyridinyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130362852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).