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

C30H37N9O2 — CID 129269480

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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)C6OCc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H37N9O2/c1-35-12-14-36(15-13-35)27(40)20-38-19-25(16-31-38)32-30-33-29-26(8-5-11-39(29)34-30)37-17-23-9-10-24(18-37)28(23)41-21-22-6-3-2-4-7-22/h2-8,11,16,19,23-24,28H,9-10,12-15,17-18,20-21H2,1H3,(H,32,34)/t23-,24+,28?
InChIKeySRWDWSUACVQFBO-XUEDKKMFSA-N
MW555.69 g/mol
LogP2.88
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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-phenylmethoxy-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 129269480) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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-phenylmethoxy-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129269480
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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)C6OCc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H37N9O2/c1-35-12-14-36(15-13-35)27(40)20-38-19-25(16-31-38)32-30-33-29-26(8-5-11-39(29)34-30)37-17-23-9-10-24(18-37)28(23)41-21-22-6-3-2-4-7-22/h2-8,11,16,19,23-24,28H,9-10,12-15,17-18,20-21H2,1H3,(H,32,34)/t23-,24+,28?
InChIKeySRWDWSUACVQFBO-XUEDKKMFSA-N
XLogP2.88
TPSA96.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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-phenylmethoxy-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129269480) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-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)C6OCc5ccccc5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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 SRWDWSUACVQFBO-XUEDKKMFSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-35-12-14-36(15-13-35)27(40)20-38-19-25(16-31-38)32-30-33-29-26(8-5-11-39(29)34-30)37-17-23-9-10-24(18-37)28(23)41-21-22-6-3-2-4-7-22/h2-8,11,16,19,23-24,28H,9-10,12-15,17-18,20-21H2,1H3,(H,32,34)/t23-,24+,28?.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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-phenylmethoxy-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 555.69 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-phenylmethoxy-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 129269480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).