1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone

C27H33N9O2 — CID 130362871

IUPAC1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C[C@@H]1C
InChIInChI=1S/C27H33N9O2/c1-17-14-33(15-18(2)34(17)19(3)37)22-10-20(12-29-13-22)25-11-23(26-27(28)30-16-32-36(25)26)24-4-7-31-35(24)21-5-8-38-9-6-21/h4,7,10-13,16-18,21H,5-6,8-9,14-15H2,1-3H3,(H2,28,30,32)/t17-,18+
InChIKeyUYEWQEBTUDVTCM-HDICACEKSA-N
MW515.62 g/mol
LogP3.03
Rot. Bonds4

About 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone

1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 130362871) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
PubChem CID130362871
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C[C@@H]1C
InChIInChI=1S/C27H33N9O2/c1-17-14-33(15-18(2)34(17)19(3)37)22-10-20(12-29-13-22)25-11-23(26-27(28)30-16-32-36(25)26)24-4-7-31-35(24)21-5-8-38-9-6-21/h4,7,10-13,16-18,21H,5-6,8-9,14-15H2,1-3H3,(H2,28,30,32)/t17-,18+
InChIKeyUYEWQEBTUDVTCM-HDICACEKSA-N
XLogP3.03
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone (CID 130362871) is 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The InChIKey is UYEWQEBTUDVTCM-HDICACEKSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-17-14-33(15-18(2)34(17)19(3)37)22-10-20(12-29-13-22)25-11-23(26-27(28)30-16-32-36(25)26)24-4-7-31-35(24)21-5-8-38-9-6-21/h4,7,10-13,16-18,21H,5-6,8-9,14-15H2,1-3H3,(H2,28,30,32)/t17-,18+.
What are the key properties of 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 515.62 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 130362871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).