1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H39N7O3 — CID 90795616

IUPAC1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCC[C@@H]3C(=O)N3CCC(C)CC3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H39N7O3/c1-17(2)33-16-20-22(25(33)36)27-26(31-14-12-29(13-15-31)19(4)34)28-23(20)32-9-5-6-21(32)24(35)30-10-7-18(3)8-11-30/h16-18,21,36H,5-15H2,1-4H3/t21-/m1/s1
InChIKeyFRNSGFXXBBTHDN-OAQYLSRUSA-N
MW497.64 g/mol
LogP2.61
Rot. Bonds4

About 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90795616) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90795616
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCC[C@@H]3C(=O)N3CCC(C)CC3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H39N7O3/c1-17(2)33-16-20-22(25(33)36)27-26(31-14-12-29(13-15-31)19(4)34)28-23(20)32-9-5-6-21(32)24(35)30-10-7-18(3)8-11-30/h16-18,21,36H,5-15H2,1-4H3/t21-/m1/s1
InChIKeyFRNSGFXXBBTHDN-OAQYLSRUSA-N
XLogP2.61
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91607981
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-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91228698
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-[7-hydroxy-4-[isoquinolin-3-ylmethyl(propan-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91397533
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-[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-[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-[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-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91607475
(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 57499917
1-[4-[7-hydroxy-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91238119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90795616) is 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N3CCC[C@@H]3C(=O)N3CCC(C)CC3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is FRNSGFXXBBTHDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-17(2)33-16-20-22(25(33)36)27-26(31-14-12-29(13-15-31)19(4)34)28-23(20)32-9-5-6-21(32)24(35)30-10-7-18(3)8-11-30/h16-18,21,36H,5-15H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 497.64 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90795616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).