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

C28H34N8O3 — CID 130363602

IUPAC1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@@H]1CN(C(=O)CO)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H34N8O3/c1-18-14-33(26(38)16-37)15-19(2)34(18)22-5-3-4-20(12-22)25-13-23(27-28(29)30-17-32-36(25)27)24-6-9-31-35(24)21-7-10-39-11-8-21/h3-6,9,12-13,17-19,21,37H,7-8,10-11,14-16H2,1-2H3,(H2,29,30,32)/t18-,19+
InChIKeyFFAFPYCUEZHRTM-KDURUIRLSA-N
MW530.63 g/mol
LogP2.61
Rot. Bonds5

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

1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone (PubChem CID 130363602) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone
PubChem CID130363602
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@@H]1CN(C(=O)CO)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H34N8O3/c1-18-14-33(26(38)16-37)15-19(2)34(18)22-5-3-4-20(12-22)25-13-23(27-28(29)30-17-32-36(25)27)24-6-9-31-35(24)21-7-10-39-11-8-21/h3-6,9,12-13,17-19,21,37H,7-8,10-11,14-16H2,1-2H3,(H2,29,30,32)/t18-,19+
InChIKeyFFAFPYCUEZHRTM-KDURUIRLSA-N
XLogP2.61
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone (CID 130363602) is 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone is C[C@@H]1CN(C(=O)CO)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone?
The InChIKey is FFAFPYCUEZHRTM-KDURUIRLSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-18-14-33(26(38)16-37)15-19(2)34(18)22-5-3-4-20(12-22)25-13-23(27-28(29)30-17-32-36(25)27)24-6-9-31-35(24)21-7-10-39-11-8-21/h3-6,9,12-13,17-19,21,37H,7-8,10-11,14-16H2,1-2H3,(H2,29,30,32)/t18-,19+.
What are the key properties of 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone?
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone has a molecular weight of 530.63 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 130363602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).