(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H23F3N6O3 — CID 90166693

IUPAC(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C22H23F3N6O3/c1-3-31-17(12-6-15(23)19(33-2)26-9-12)29-16-18(31)27-11-28-20(16)34-14-4-5-30(10-14)21(32)13-7-22(24,25)8-13/h6,9,11,13-14H,3-5,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyAQMFOMNIDBXIKP-AWEZNQCLSA-N
MW476.46 g/mol
LogP3.08
Rot. Bonds6

About (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166693) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166693
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C22H23F3N6O3/c1-3-31-17(12-6-15(23)19(33-2)26-9-12)29-16-18(31)27-11-28-20(16)34-14-4-5-30(10-14)21(32)13-7-22(24,25)8-13/h6,9,11,13-14H,3-5,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyAQMFOMNIDBXIKP-AWEZNQCLSA-N
XLogP3.08
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 90166703
CID 90166703
CID 155521814
CID 155521814
CID 90166867
CID 90166867
CID 90168708
CID 90168708
CID 72194086
CID 72194086
CID 90166692
CID 90166692
CID 90166694
CID 90166694
CID 90166697
CID 90166697
CID 90166699
CID 90166699
CID 90166704
CID 90166704
CID 117899565
CID 117899565
CID 118565165
CID 118565165

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166693) is (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-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-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(OC)c(F)c2)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-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is AQMFOMNIDBXIKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-3-31-17(12-6-15(23)19(33-2)26-9-12)29-16-18(31)27-11-28-20(16)34-14-4-5-30(10-14)21(32)13-7-22(24,25)8-13/h6,9,11,13-14H,3-5,7-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 476.46 g/mol, XLogP of 3.08, 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-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).