2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C31H39N9O3 — CID 129269888

IUPAC2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(CO)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C31H39N9O3/c1-36-10-12-37(13-11-36)28(42)19-39-18-26(15-32-39)33-31-34-30-27(6-3-9-40(30)35-31)38-16-24-7-8-25(17-38)29(24)43-21-23-5-2-4-22(14-23)20-41/h2-6,9,14-15,18,24-25,29,41H,7-8,10-13,16-17,19-21H2,1H3,(H,33,35)/t24-,25+,29?
InChIKeyCXJIEFKRERYCMA-CIYIZKPCSA-N
MW585.71 g/mol
LogP2.37
Rot. Bonds9

About 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269888) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129269888
Molecular FormulaC31H39N9O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Name2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(CO)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C31H39N9O3/c1-36-10-12-37(13-11-36)28(42)19-39-18-26(15-32-39)33-31-34-30-27(6-3-9-40(30)35-31)38-16-24-7-8-25(17-38)29(24)43-21-23-5-2-4-22(14-23)20-41/h2-6,9,14-15,18,24-25,29,41H,7-8,10-13,16-17,19-21H2,1H3,(H,33,35)/t24-,25+,29?
InChIKeyCXJIEFKRERYCMA-CIYIZKPCSA-N
XLogP2.37
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269888) is 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(CO)c5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CXJIEFKRERYCMA-CIYIZKPCSA-N. The full InChI is InChI=1S/C31H39N9O3/c1-36-10-12-37(13-11-36)28(42)19-39-18-26(15-32-39)33-31-34-30-27(6-3-9-40(30)35-31)38-16-24-7-8-25(17-38)29(24)43-21-23-5-2-4-22(14-23)20-41/h2-6,9,14-15,18,24-25,29,41H,7-8,10-13,16-17,19-21H2,1H3,(H,33,35)/t24-,25+,29?.
What are the key properties of 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 585.71 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[(1S,5R)-8-[[3-(hydroxymethyl)phenyl]methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129269888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).