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

C26H32N8O — CID 134393388

IUPAC1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCCC(C)n1ncc2nc(N3CCN(C(C)=O)CC3)nc(N[C@H](C)c3cnc4ccccc4c3)c21
InChIInChI=1S/C26H32N8O/c1-5-17(2)34-24-23(16-28-34)30-26(33-12-10-32(11-13-33)19(4)35)31-25(24)29-18(3)21-14-20-8-6-7-9-22(20)27-15-21/h6-9,14-18H,5,10-13H2,1-4H3,(H,29,30,31)/t17?,18-/m1/s1
InChIKeyPOCXHYVNGIAKSK-QRWMCTBCSA-N
MW472.60 g/mol
LogP4.19
Rot. Bonds6

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

1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 134393388) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID134393388
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCCC(C)n1ncc2nc(N3CCN(C(C)=O)CC3)nc(N[C@H](C)c3cnc4ccccc4c3)c21
InChIInChI=1S/C26H32N8O/c1-5-17(2)34-24-23(16-28-34)30-26(33-12-10-32(11-13-33)19(4)35)31-25(24)29-18(3)21-14-20-8-6-7-9-22(20)27-15-21/h6-9,14-18H,5,10-13H2,1-4H3,(H,29,30,31)/t17?,18-/m1/s1
InChIKeyPOCXHYVNGIAKSK-QRWMCTBCSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-butan-2-yl-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-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 134393388) is 1-[4-[1-butan-2-yl-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-butan-2-yl-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-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is CCC(C)n1ncc2nc(N3CCN(C(C)=O)CC3)nc(N[C@H](C)c3cnc4ccccc4c3)c21.
What is the InChIKey of 1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is POCXHYVNGIAKSK-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H32N8O/c1-5-17(2)34-24-23(16-28-34)30-26(33-12-10-32(11-13-33)19(4)35)31-25(24)29-18(3)21-14-20-8-6-7-9-22(20)27-15-21/h6-9,14-18H,5,10-13H2,1-4H3,(H,29,30,31)/t17?,18-/m1/s1.
What are the key properties of 1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[1-butan-2-yl-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 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-butan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134393388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).