(2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

C26H29ClN6O2 — CID 66711177

IUPAC(2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(Cl)cc1-c1ccc2cnc(Nc3cccc(N4CCN(C[C@H](C)O)CC4)c3)nn12
InChIInChI=1S/C26H29ClN6O2/c1-18(34)17-31-10-12-32(13-11-31)21-5-3-4-20(15-21)29-26-28-16-22-7-8-24(33(22)30-26)23-14-19(27)6-9-25(23)35-2/h3-9,14-16,18,34H,10-13,17H2,1-2H3,(H,29,30)/t18-/m0/s1
InChIKeyVWMYGTPHAINZNO-SFHVURJKSA-N
MW493.01 g/mol
LogP4.30
Rot. Bonds7

About (2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

(2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 66711177) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is (2S)-1-[4-[3-[[7-(5-chloro-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-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID66711177
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name(2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(Cl)cc1-c1ccc2cnc(Nc3cccc(N4CCN(C[C@H](C)O)CC4)c3)nn12
InChIInChI=1S/C26H29ClN6O2/c1-18(34)17-31-10-12-32(13-11-31)21-5-3-4-20(15-21)29-26-28-16-22-7-8-24(33(22)30-26)23-14-19(27)6-9-25(23)35-2/h3-9,14-16,18,34H,10-13,17H2,1-2H3,(H,29,30)/t18-/m0/s1
InChIKeyVWMYGTPHAINZNO-SFHVURJKSA-N
XLogP4.30
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66710933
1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 77175071
3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 66710717
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
2-[4-[3-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
CID 66711825
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711644
7-bromo-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711673
N-[2-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66712747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[[7-(5-chloro-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-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (CID 66711177) is (2S)-1-[4-[3-[[7-(5-chloro-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-[3-[[7-(5-chloro-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-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is COc1ccc(Cl)cc1-c1ccc2cnc(Nc3cccc(N4CCN(C[C@H](C)O)CC4)c3)nn12.
What is the InChIKey of (2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is VWMYGTPHAINZNO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-18(34)17-31-10-12-32(13-11-31)21-5-3-4-20(15-21)29-26-28-16-22-7-8-24(33(22)30-26)23-14-19(27)6-9-25(23)35-2/h3-9,14-16,18,34H,10-13,17H2,1-2H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[3-[[7-(5-chloro-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 493.01 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-[[7-(5-chloro-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 66711177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).