7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C22H26F2N4O2 — CID 137061255

IUPAC7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(C3CCC3c3ncc(C)o3)nc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C22H26F2N4O2/c1-3-13-10-17-19(28(13)14-6-8-22(23,24)9-7-14)26-18(27-20(17)29)15-4-5-16(15)21-25-11-12(2)30-21/h10-11,14-16H,3-9H2,1-2H3,(H,26,27,29)
InChIKeyCDNFVGXILTYYKO-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.00
Rot. Bonds4

About 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137061255) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137061255
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(C3CCC3c3ncc(C)o3)nc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C22H26F2N4O2/c1-3-13-10-17-19(28(13)14-6-8-22(23,24)9-7-14)26-18(27-20(17)29)15-4-5-16(15)21-25-11-12(2)30-21/h10-11,14-16H,3-9H2,1-2H3,(H,26,27,29)
InChIKeyCDNFVGXILTYYKO-UHFFFAOYSA-N
XLogP5.00
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137061255) is 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(C3CCC3c3ncc(C)o3)nc2n1C1CCC(F)(F)CC1.
What is the InChIKey of 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CDNFVGXILTYYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-3-13-10-17-19(28(13)14-6-8-22(23,24)9-7-14)26-18(27-20(17)29)15-4-5-16(15)21-25-11-12(2)30-21/h10-11,14-16H,3-9H2,1-2H3,(H,26,27,29).
What are the key properties of 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 416.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137061255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).