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

C23H27F2N7O2 — CID 90168851

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

(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168851) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 90168851
• Molecular Formula: C23H27F2N7O2
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.22
• IUPAC Name: (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: CCn1c(-c2cnc(OC)c(C)c2)nc2c(N[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
• InChI: InChI=1S/C23H27F2N7O2/c1-4-32-19(14-7-13(2)21(34-3)26-10-14)30-17-18(27-12-28-20(17)32)29-16-5-6-31(11-16)22(33)15-8-23(24,25)9-15/h7,10,12,15-16H,4-6,8-9,11H2,1-3H3,(H,27,28,29)/t16-/m0/s1
• InChIKey: SOMJJCCEGGESDF-INIZCTEOSA-N
• XLogP: 3.28
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168851) is (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(OC)c(C)c2)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-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is SOMJJCCEGGESDF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c1-4-32-19(14-7-13(2)21(34-3)26-10-14)30-17-18(27-12-28-20(17)32)29-16-5-6-31(11-16)22(33)15-8-23(24,25)9-15/h7,10,12,15-16H,4-6,8-9,11H2,1-3H3,(H,27,28,29)/t16-/m0/s1.

What are the key properties of (3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 471.51 g/mol, XLogP of 3.28, 6 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-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).