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

C26H31N7O2 — CID 90750837

IUPAC1-[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
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H31N7O2/c1-16(2)33-15-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(4)34)30-24(21)28-17(3)20-13-19-7-5-6-8-22(19)27-14-20/h5-8,13-17,35H,9-12H2,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKeyMSZOZMPWNVVISZ-QGZVFWFLSA-N
MW473.58 g/mol
LogP4.11
Rot. Bonds5

About 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

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 (PubChem CID 90750837) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90750837
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[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
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H31N7O2/c1-16(2)33-15-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(4)34)30-24(21)28-17(3)20-13-19-7-5-6-8-22(19)27-14-20/h5-8,13-17,35H,9-12H2,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKeyMSZOZMPWNVVISZ-QGZVFWFLSA-N
XLogP4.11
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-6-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91369852
1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91431003
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-[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
1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90782463
1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90994264
1-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90934913
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
(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-[[(1R)-1-(4-ethoxy-2-fluorophenyl)ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91104228
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
1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91228698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 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?
The InChIKey is MSZOZMPWNVVISZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-16(2)33-15-21-23(25(33)35)29-26(32-11-9-31(10-12-32)18(4)34)30-24(21)28-17(3)20-13-19-7-5-6-8-22(19)27-14-20/h5-8,13-17,35H,9-12H2,1-4H3,(H,28,29,30)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90750837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).