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

C23H25F3N6O3 — CID 164616015

IUPAC[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C23H25F3N6O3/c1-3-32-19(13-4-5-17(27-10-13)23(24,25)26)30-18-20(32)28-12-29-21(18)35-15-6-7-31(11-15)22(33)14-8-16(9-14)34-2/h4-5,10,12,14-16H,3,6-9,11H2,1-2H3/t14?,15-,16?/m0/s1
InChIKeyGXAZJAYXDSNEPR-PCKAHOCUSA-N
MW490.49 g/mol
LogP3.33
Rot. Bonds6

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

[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone (PubChem CID 164616015) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
PubChem CID164616015
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C23H25F3N6O3/c1-3-32-19(13-4-5-17(27-10-13)23(24,25)26)30-18-20(32)28-12-29-21(18)35-15-6-7-31(11-15)22(33)14-8-16(9-14)34-2/h4-5,10,12,14-16H,3,6-9,11H2,1-2H3/t14?,15-,16?/m0/s1
InChIKeyGXAZJAYXDSNEPR-PCKAHOCUSA-N
XLogP3.33
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.33
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-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone (CID 164616015) is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(OC)C4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The InChIKey is GXAZJAYXDSNEPR-PCKAHOCUSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-3-32-19(13-4-5-17(27-10-13)23(24,25)26)30-18-20(32)28-12-29-21(18)35-15-6-7-31(11-15)22(33)14-8-16(9-14)34-2/h4-5,10,12,14-16H,3,6-9,11H2,1-2H3/t14?,15-,16?/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone has a molecular weight of 490.49 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 [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone is sourced from PubChem (CID 164616015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).