4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile

C31H36N10O2 — CID 135356430

IUPAC4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C31H36N10O2/c1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(3-2-10-41(30)36-31)39-17-24-8-9-25(18-39)29(24)43-21-23-6-4-22(15-32)5-7-23/h2-7,10,16,19,24-25,29H,8-9,11-14,17-18,20-21H2,1H3,(H,34,36)/t24-,25+,29?
InChIKeyMDAVWYQRTMVPLB-CIYIZKPCSA-N
MW580.70 g/mol
LogP2.75
Rot. Bonds8

About 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile

4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile (PubChem CID 135356430) has the molecular formula C31H36N10O2 and a molecular weight of 580.70 g/mol. Its IUPAC name is 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile
PubChem CID135356430
Molecular FormulaC31H36N10O2
Molecular Weight580.70 g/mol
Exact Mass580.30
IUPAC Name4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccc(C#N)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C31H36N10O2/c1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(3-2-10-41(30)36-31)39-17-24-8-9-25(18-39)29(24)43-21-23-6-4-22(15-32)5-7-23/h2-7,10,16,19,24-25,29H,8-9,11-14,17-18,20-21H2,1H3,(H,34,36)/t24-,25+,29?
InChIKeyMDAVWYQRTMVPLB-CIYIZKPCSA-N
XLogP2.75
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

US10189836, Example 162
CID 129270112
US10189836, Example 1
CID 129269480
US10189836, Example 151
CID 129269822
US10189836, Example 195
CID 129269888
US10189836, Example 144
CID 129270025
US10189836, Example 118
CID 129270037
US10189836, Example 187
CID 129270079
US10189836, Example 163
CID 129270113
US10189836, Example 129
CID 129270116
US10189836, Example 84
CID 129270216
US10189836, Example 142
CID 135356511
US10189836, Example 95
CID 129269430

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile (CID 135356430) is 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccc(C#N)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile?
The InChIKey is MDAVWYQRTMVPLB-CIYIZKPCSA-N. The full InChI is InChI=1S/C31H36N10O2/c1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(3-2-10-41(30)36-31)39-17-24-8-9-25(18-39)29(24)43-21-23-6-4-22(15-32)5-7-23/h2-7,10,16,19,24-25,29H,8-9,11-14,17-18,20-21H2,1H3,(H,34,36)/t24-,25+,29?.
What are the key properties of 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile?
4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile has a molecular weight of 580.70 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 135356430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).