(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C21H24F2N8O — CID 90168942

IUPAC(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C21H24F2N8O/c1-3-31-18(14-8-24-12(2)25-9-14)29-16-17(26-11-27-19(16)31)28-15-4-5-30(10-15)20(32)13-6-21(22,23)7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyZLAVCMBWGOQWRF-HNNXBMFYSA-N
MW442.47 g/mol
LogP2.67
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168942) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168942
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C21H24F2N8O/c1-3-31-18(14-8-24-12(2)25-9-14)29-16-17(26-11-27-19(16)31)28-15-4-5-30(10-15)20(32)13-6-21(22,23)7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyZLAVCMBWGOQWRF-HNNXBMFYSA-N
XLogP2.67
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168942) is (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is ZLAVCMBWGOQWRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N8O/c1-3-31-18(14-8-24-12(2)25-9-14)29-16-17(26-11-27-19(16)31)28-15-4-5-30(10-15)20(32)13-6-21(22,23)7-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 442.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 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-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).