cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H23F3N6O3 — CID 118565165

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(OC)c(C(F)(F)F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H23F3N6O3/c1-3-31-17(13-8-15(22(23,24)25)19(33-2)26-9-13)29-16-18(31)27-11-28-20(16)34-14-6-7-30(10-14)21(32)12-4-5-12/h8-9,11-12,14H,3-7,10H2,1-2H3/t14-/m0/s1
InChIKeyZNIDBLRZIIYCDZ-AWEZNQCLSA-N
MW476.46 g/mol
LogP3.33
Rot. Bonds6

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

cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 118565165) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID118565165
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(OC)c(C(F)(F)F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H23F3N6O3/c1-3-31-17(13-8-15(22(23,24)25)19(33-2)26-9-13)29-16-18(31)27-11-28-20(16)34-14-6-7-30(10-14)21(32)12-4-5-12/h8-9,11-12,14H,3-7,10H2,1-2H3/t14-/m0/s1
InChIKeyZNIDBLRZIIYCDZ-AWEZNQCLSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 118565165) is cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(OC)c(C(F)(F)F)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is ZNIDBLRZIIYCDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-3-31-17(13-8-15(22(23,24)25)19(33-2)26-9-13)29-16-18(31)27-11-28-20(16)34-14-6-7-30(10-14)21(32)12-4-5-12/h8-9,11-12,14H,3-7,10H2,1-2H3/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 476.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 118565165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).