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

C28H37N11O2 — CID 129269430

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cnn(C)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H37N11O2/c1-34-8-10-36(11-9-34)25(40)18-38-17-23(13-30-38)31-28-32-27-24(4-3-7-39(27)33-28)37-15-21-5-6-22(16-37)26(21)41-19-20-12-29-35(2)14-20/h3-4,7,12-14,17,21-22,26H,5-6,8-11,15-16,18-19H2,1-2H3,(H,31,33)/t21-,22+,26?
InChIKeyFRGDIBMOFMIHOT-KMXBQNHCSA-N
MW559.68 g/mol
LogP1.61
Rot. Bonds8

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

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129269430) has the molecular formula C28H37N11O2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129269430
Molecular FormulaC28H37N11O2
Molecular Weight559.68 g/mol
Exact Mass559.31
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cnn(C)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H37N11O2/c1-34-8-10-36(11-9-34)25(40)18-38-17-23(13-30-38)31-28-32-27-24(4-3-7-39(27)33-28)37-15-21-5-6-22(16-37)26(21)41-19-20-12-29-35(2)14-20/h3-4,7,12-14,17,21-22,26H,5-6,8-11,15-16,18-19H2,1-2H3,(H,31,33)/t21-,22+,26?
InChIKeyFRGDIBMOFMIHOT-KMXBQNHCSA-N
XLogP1.61
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

DNA-PK-IN-7
CID 156447749
US10189836, Example 10
CID 129269528
US10189836, Example 181
CID 129269823
US10189836, Example 39
CID 129269861
US10189836, Example 137
CID 129269862
US10189836, Example 67
CID 129270093
US10189836, Example 164
CID 129270109
US10189836, Example 162
CID 129270112
US10189836, Example 47
CID 129269428
US10189836, Example 58
CID 129269535
US10189836, Example 127
CID 129270115
US10189836, Example 145
CID 129270181

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129269430) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cnn(C)c5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is FRGDIBMOFMIHOT-KMXBQNHCSA-N. The full InChI is InChI=1S/C28H37N11O2/c1-34-8-10-36(11-9-34)25(40)18-38-17-23(13-30-38)31-28-32-27-24(4-3-7-39(27)33-28)37-15-21-5-6-22(16-37)26(21)41-19-20-12-29-35(2)14-20/h3-4,7,12-14,17,21-22,26H,5-6,8-11,15-16,18-19H2,1-2H3,(H,31,33)/t21-,22+,26?.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 559.68 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(1-methylpyrazol-4-yl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129269430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).