1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C20H25F2N7O2 — CID 90166664

IUPAC1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1
InChIInChI=1S/C20H25F2N7O2/c1-4-16(30)27-7-6-13(9-27)31-20-17-19(23-11-24-20)28(10-15(21)22)18(26-17)14-8-25-29(5-2)12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyPLDOTVQJHJMTFY-ZDUSSCGKSA-N
MW433.46 g/mol
LogP2.67
Rot. Bonds7

About 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166664) has the molecular formula C20H25F2N7O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166664
Molecular FormulaC20H25F2N7O2
Molecular Weight433.46 g/mol
Exact Mass433.20
IUPAC Name1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1
InChIInChI=1S/C20H25F2N7O2/c1-4-16(30)27-7-6-13(9-27)31-20-17-19(23-11-24-20)28(10-15(21)22)18(26-17)14-8-25-29(5-2)12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyPLDOTVQJHJMTFY-ZDUSSCGKSA-N
XLogP2.67
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.67
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
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166439
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
6-{[1-(cyclopropylcarbonyl)-4,4-difluoropyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90157324
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]-9H-purine
CID 90166468
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166509
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166525
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
cyclopropyl([(3R,4S) or (3S,4R)]-3-(difluoromethyl)-4-((9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)methanone
CID 90166662
cyclopropyl([(3S,4R) or (3R,4S)]-3-((9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)oxy)-4-(fluoromethyl)pyrrolidin-1-yl)methanone
CID 90166698
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(trifluoromethyl)sulfonyl]pyrrol-idin-3-yl}oxy)-9H-purine
CID 90166707

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166664) is 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1.
What is the InChIKey of 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is PLDOTVQJHJMTFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F2N7O2/c1-4-16(30)27-7-6-13(9-27)31-20-17-19(23-11-24-20)28(10-15(21)22)18(26-17)14-8-25-29(5-2)12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 433.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).