(3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone

C21H25F2N7O2 — CID 90166652

IUPAC(3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CC(F)(F)C5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H25F2N7O2/c1-4-30-12(2)15(9-26-30)17-27-16-18(28(17)3)24-11-25-19(16)32-14-5-6-29(10-14)20(31)13-7-21(22,23)8-13/h9,11,13-14H,4-8,10H2,1-3H3/t14-/m0/s1
InChIKeyHFCCQDGBJOVOAY-AWEZNQCLSA-N
MW445.47 g/mol
LogP2.58
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166652) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166652
Molecular FormulaC21H25F2N7O2
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC Name(3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CC(F)(F)C5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H25F2N7O2/c1-4-30-12(2)15(9-26-30)17-27-16-18(28(17)3)24-11-25-19(16)32-14-5-6-29(10-14)20(31)13-7-21(22,23)8-13/h9,11,13-14H,4-8,10H2,1-3H3/t14-/m0/s1
InChIKeyHFCCQDGBJOVOAY-AWEZNQCLSA-N
XLogP2.58
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.58
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-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166652) is (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CC(F)(F)C5)C4)ncnc3n2C)c1C.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is HFCCQDGBJOVOAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-4-30-12(2)15(9-26-30)17-27-16-18(28(17)3)24-11-25-19(16)32-14-5-6-29(10-14)20(31)13-7-21(22,23)8-13/h9,11,13-14H,4-8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 445.47 g/mol, XLogP of 2.58, 5 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-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).