1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C30H38N10O — CID 129270217

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[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(N5CC6CCC(C5)N6CCc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H38N10O/c1-35-14-16-36(17-15-35)28(41)22-38-19-24(18-31-38)32-30-33-29-27(8-5-12-40(29)34-30)37-20-25-9-10-26(21-37)39(25)13-11-23-6-3-2-4-7-23/h2-8,12,18-19,25-26H,9-11,13-17,20-22H2,1H3,(H,32,34)
InChIKeyMUKWVRYVQSUDKF-UHFFFAOYSA-N
MW554.70 g/mol
LogP2.34
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[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-[8-(2-phenylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129270217) has the molecular formula C30H38N10O and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[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-[8-(2-phenylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129270217
Molecular FormulaC30H38N10O
Molecular Weight554.70 g/mol
Exact Mass554.32
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[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(N5CC6CCC(C5)N6CCc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H38N10O/c1-35-14-16-36(17-15-35)28(41)22-38-19-24(18-31-38)32-30-33-29-27(8-5-12-40(29)34-30)37-20-25-9-10-26(21-37)39(25)13-11-23-6-3-2-4-7-23/h2-8,12,18-19,25-26H,9-11,13-17,20-22H2,1H3,(H,32,34)
InChIKeyMUKWVRYVQSUDKF-UHFFFAOYSA-N
XLogP2.34
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 52.34
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-[8-(2-phenylethyl)-3,8-diazabicyclo[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-[8-(2-phenylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129270217) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[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-[8-(2-phenylethyl)-3,8-diazabicyclo[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-[8-(2-phenylethyl)-3,8-diazabicyclo[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(N5CC6CCC(C5)N6CCc5ccccc5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is MUKWVRYVQSUDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N10O/c1-35-14-16-36(17-15-35)28(41)22-38-19-24(18-31-38)32-30-33-29-27(8-5-12-40(29)34-30)37-20-25-9-10-26(21-37)39(25)13-11-23-6-3-2-4-7-23/h2-8,12,18-19,25-26H,9-11,13-17,20-22H2,1H3,(H,32,34).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-phenylethyl)-3,8-diazabicyclo[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-[8-(2-phenylethyl)-3,8-diazabicyclo[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 554.70 g/mol, XLogP of 2.34, 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-[8-(2-phenylethyl)-3,8-diazabicyclo[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 129270217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).