2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H25F2N5O2 — CID 122636123

IUPAC2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CC(F)(F)C3)nc2CN1C(=O)NC(CO)c1ccccc1
InChIInChI=1S/C21H25F2N5O2/c1-20(2)15-10-24-18(25-14-8-21(22,23)9-14)26-16(15)11-28(20)19(30)27-17(12-29)13-6-4-3-5-7-13/h3-7,10,14,17,29H,8-9,11-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyZOFKWMJINJLWPY-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.18
Rot. Bonds5

About 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122636123) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122636123
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CC(F)(F)C3)nc2CN1C(=O)NC(CO)c1ccccc1
InChIInChI=1S/C21H25F2N5O2/c1-20(2)15-10-24-18(25-14-8-21(22,23)9-14)26-16(15)11-28(20)19(30)27-17(12-29)13-6-4-3-5-7-13/h3-7,10,14,17,29H,8-9,11-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyZOFKWMJINJLWPY-UHFFFAOYSA-N
XLogP3.18
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122636123) is 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CC(F)(F)C3)nc2CN1C(=O)NC(CO)c1ccccc1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is ZOFKWMJINJLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-20(2)15-10-24-18(25-14-8-21(22,23)9-14)26-16(15)11-28(20)19(30)27-17(12-29)13-6-4-3-5-7-13/h3-7,10,14,17,29H,8-9,11-12H2,1-2H3,(H,27,30)(H,24,25,26).
What are the key properties of 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122636123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).