1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H29N5O3 — CID 135873827

IUPAC1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccccc1O[C@H]1CCN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C1
InChIInChI=1S/C23H29N5O3/c1-15(27-12-11-17(14-27)31-20-10-6-5-9-19(20)30-2)21-25-22-18(23(29)26-21)13-24-28(22)16-7-3-4-8-16/h5-6,9-10,13,15-17H,3-4,7-8,11-12,14H2,1-2H3,(H,25,26,29)/t15-,17+/m1/s1
InChIKeyZEZNUIVVJLKEHG-WBVHZDCISA-N
MW423.52 g/mol
LogP3.46
Rot. Bonds6

About 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873827) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873827
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccccc1O[C@H]1CCN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C1
InChIInChI=1S/C23H29N5O3/c1-15(27-12-11-17(14-27)31-20-10-6-5-9-19(20)30-2)21-25-22-18(23(29)26-21)13-24-28(22)16-7-3-4-8-16/h5-6,9-10,13,15-17H,3-4,7-8,11-12,14H2,1-2H3,(H,25,26,29)/t15-,17+/m1/s1
InChIKeyZEZNUIVVJLKEHG-WBVHZDCISA-N
XLogP3.46
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Cyclopentyl-6-[(1r)-1-(3-Phenoxyazetidin-1-Yl)ethyl]-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566743
1,5-Dihydro-6-[(1R)-1-(3-phenoxy-1-azetidinyl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135873861
6-[(3S,4S)-1-(4-methoxybenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886496
1-cyclopentyl-6-[(1S)-1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236309
4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
CID 136236313
1-cyclopentyl-6-[(1R)-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236303
6-[1-[3-(2,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236315
6-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236316
1-cyclopentyl-6-[1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136242453
1-cyclopentyl-6-[(1R)-1-[(3R)-3-(2-methylphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873814
6-[(1R)-1-[3-(3-chlorophenoxy)azetidin-1-yl]ethyl]-1-cyclopentyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873815
1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873817

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873827) is 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccccc1O[C@H]1CCN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C1.
What is the InChIKey of 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZEZNUIVVJLKEHG-WBVHZDCISA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15(27-12-11-17(14-27)31-20-10-6-5-9-19(20)30-2)21-25-22-18(23(29)26-21)13-24-28(22)16-7-3-4-8-16/h5-6,9-10,13,15-17H,3-4,7-8,11-12,14H2,1-2H3,(H,25,26,29)/t15-,17+/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 423.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[(1R)-1-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).