1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

C26H32N8O — CID 134393320

IUPAC1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(cnn3CC(C)C)n2)CC1
InChIInChI=1S/C26H32N8O/c1-17(2)16-34-24-23(15-28-34)30-26(33-11-9-32(10-12-33)19(4)35)31-25(24)29-18(3)21-13-20-7-5-6-8-22(20)27-14-21/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,29,30,31)/t18-/m1/s1
InChIKeyUBQGECLXAAIMFQ-GOSISDBHSA-N
MW472.60 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 134393320) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID134393320
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(cnn3CC(C)C)n2)CC1
InChIInChI=1S/C26H32N8O/c1-17(2)16-34-24-23(15-28-34)30-26(33-11-9-32(10-12-33)19(4)35)31-25(24)29-18(3)21-13-20-7-5-6-8-22(20)27-14-21/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,29,30,31)/t18-/m1/s1
InChIKeyUBQGECLXAAIMFQ-GOSISDBHSA-N
XLogP3.87
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[1-(oxan-4-ylmethyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393328
1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393388
4-[1-butan-2-yl-7-(1-quinolin-3-ylethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 138502920
1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium
CID 158398831
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
1-[4-[3-chloro-2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393400
(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
CID 174592614
1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 142317244
4-[1-[(2S)-butan-2-yl]-7-[(2-hydroxy-1-quinolin-3-ylethyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393391
4-[1-(1-cyclopropylethyl)-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 155758937
4-[1-[(2S)-butan-2-yl]-7-[1-(6,7-difluoroquinolin-3-yl)ethylamino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393372
1-[4-[7-[1-(1-benzothiophen-5-yl)ethylamino]-1-butan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 134393360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 134393320) is 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(cnn3CC(C)C)n2)CC1.
What is the InChIKey of 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is UBQGECLXAAIMFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N8O/c1-17(2)16-34-24-23(15-28-34)30-26(33-11-9-32(10-12-33)19(4)35)31-25(24)29-18(3)21-13-20-7-5-6-8-22(20)27-14-21/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,29,30,31)/t18-/m1/s1.
What are the key properties of 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 472.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methylpropyl)-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134393320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).