(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H24F2N6O3 — CID 90166699

IUPAC(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(OC)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C22H24F2N6O3/c1-3-30-18(13-4-5-16(32-2)25-10-13)28-17-19(30)26-12-27-20(17)33-15-6-7-29(11-15)21(31)14-8-22(23,24)9-14/h4-5,10,12,14-15H,3,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeySJBVHXWMIHMJQF-HNNXBMFYSA-N
MW458.47 g/mol
LogP2.94
Rot. Bonds6

About (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166699) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166699
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(OC)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C22H24F2N6O3/c1-3-30-18(13-4-5-16(32-2)25-10-13)28-17-19(30)26-12-27-20(17)33-15-6-7-29(11-15)21(31)14-8-22(23,24)9-14/h4-5,10,12,14-15H,3,6-9,11H2,1-2H3/t15-/m0/s1
InChIKeySJBVHXWMIHMJQF-HNNXBMFYSA-N
XLogP2.94
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166699) is (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2ccc(OC)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is SJBVHXWMIHMJQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-3-30-18(13-4-5-16(32-2)25-10-13)28-17-19(30)26-12-27-20(17)33-15-6-7-29(11-15)21(31)14-8-22(23,24)9-14/h4-5,10,12,14-15H,3,6-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 458.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).