[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone

C21H24FN7O2 — CID 90166656

IUPAC[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4CF)C3)ncnc21
InChIInChI=1S/C21H24FN7O2/c1-3-29-18(14-8-23-12(2)24-9-14)27-17-19(29)25-11-26-20(17)31-15-4-5-28(10-15)21(30)16-6-13(16)7-22/h8-9,11,13,15-16H,3-7,10H2,1-2H3/t13?,15-,16?/m0/s1
InChIKeyROQMBEGAZGQYNB-SIWZUTFBSA-N
MW425.47 g/mol
LogP2.20
Rot. Bonds6

About [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone (PubChem CID 90166656) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone
PubChem CID90166656
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4CF)C3)ncnc21
InChIInChI=1S/C21H24FN7O2/c1-3-29-18(14-8-23-12(2)24-9-14)27-17-19(29)25-11-26-20(17)31-15-4-5-28(10-15)21(30)16-6-13(16)7-22/h8-9,11,13,15-16H,3-7,10H2,1-2H3/t13?,15-,16?/m0/s1
InChIKeyROQMBEGAZGQYNB-SIWZUTFBSA-N
XLogP2.20
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone (CID 90166656) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4CF)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone?
The InChIKey is ROQMBEGAZGQYNB-SIWZUTFBSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-3-29-18(14-8-23-12(2)24-9-14)27-17-19(29)25-11-26-20(17)31-15-4-5-28(10-15)21(30)16-6-13(16)7-22/h8-9,11,13,15-16H,3-7,10H2,1-2H3/t13?,15-,16?/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone?
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone has a molecular weight of 425.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-[2-(fluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 90166656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).