1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one

C22H29N7O2 — CID 90166533

IUPAC1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCn1c(-c2cnn3c2CCCC3)nc2c(O[C@H]3CCN(C(=O)C(C)C)C3)ncnc21
InChIInChI=1S/C22H29N7O2/c1-4-28-19(16-11-25-29-9-6-5-7-17(16)29)26-18-20(28)23-13-24-21(18)31-15-8-10-27(12-15)22(30)14(2)3/h11,13-15H,4-10,12H2,1-3H3/t15-/m0/s1
InChIKeyRNJZPAKBVTUDGV-HNNXBMFYSA-N
MW423.52 g/mol
LogP2.68
Rot. Bonds5

About 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 90166533) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID90166533
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCn1c(-c2cnn3c2CCCC3)nc2c(O[C@H]3CCN(C(=O)C(C)C)C3)ncnc21
InChIInChI=1S/C22H29N7O2/c1-4-28-19(16-11-25-29-9-6-5-7-17(16)29)26-18-20(28)23-13-24-21(18)31-15-8-10-27(12-15)22(30)14(2)3/h11,13-15H,4-10,12H2,1-3H3/t15-/m0/s1
InChIKeyRNJZPAKBVTUDGV-HNNXBMFYSA-N
XLogP2.68
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
CID 118556943
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166652
9-(2,2-difluoroethyl)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166664
(S)-1-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90159029
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-9H-purine
CID 90166540
(S)-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90166547
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-9H-purine
CID 118556822
tert-butyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767137
2-methylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767215
2,2-dimethylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767219

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 90166533) is 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is CCn1c(-c2cnn3c2CCCC3)nc2c(O[C@H]3CCN(C(=O)C(C)C)C3)ncnc21.
What is the InChIKey of 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is RNJZPAKBVTUDGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-4-28-19(16-11-25-29-9-6-5-7-17(16)29)26-18-20(28)23-13-24-21(18)31-15-8-10-27(12-15)22(30)14(2)3/h11,13-15H,4-10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 423.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90166533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).