(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

C26H30N6O2 — CID 57399414

IUPAC(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C[C@H](C)O)CC4)cc3)nn12
InChIInChI=1S/C26H30N6O2/c1-19(33)18-30-13-15-31(16-14-30)21-9-7-20(8-10-21)28-26-27-17-22-11-12-24(32(22)29-26)23-5-3-4-6-25(23)34-2/h3-12,17,19,33H,13-16,18H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyXBUQQHQVIVLQAQ-IBGZPJMESA-N
MW458.57 g/mol
LogP3.65
Rot. Bonds7

About (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 57399414) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID57399414
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C[C@H](C)O)CC4)cc3)nn12
InChIInChI=1S/C26H30N6O2/c1-19(33)18-30-13-15-31(16-14-30)21-9-7-20(8-10-21)28-26-27-17-22-11-12-24(32(22)29-26)23-5-3-4-6-25(23)34-2/h3-12,17,19,33H,13-16,18H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyXBUQQHQVIVLQAQ-IBGZPJMESA-N
XLogP3.65
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (CID 57399414) is (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C[C@H](C)O)CC4)cc3)nn12.
What is the InChIKey of (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is XBUQQHQVIVLQAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N6O2/c1-19(33)18-30-13-15-31(16-14-30)21-9-7-20(8-10-21)28-26-27-17-22-11-12-24(32(22)29-26)23-5-3-4-6-25(23)34-2/h3-12,17,19,33H,13-16,18H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 458.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 57399414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).