2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

C21H30F2N4O3 — CID 171355100

IUPAC2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C21H30F2N4O3/c1-13(28)27-14-11-24-16(26-17(29)30-12-18(2,3)4)25-15(14)20(19(27,5)6)7-9-21(22,23)10-8-20/h11H,7-10,12H2,1-6H3,(H,24,25,26,29)
InChIKeyMYYNESYILJSLRM-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.66
Rot. Bonds2

About 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 171355100) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171355100
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC Name2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C21H30F2N4O3/c1-13(28)27-14-11-24-16(26-17(29)30-12-18(2,3)4)25-15(14)20(19(27,5)6)7-9-21(22,23)10-8-20/h11H,7-10,12H2,1-6H3,(H,24,25,26,29)
InChIKeyMYYNESYILJSLRM-UHFFFAOYSA-N
XLogP4.66
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171355100) is 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C.
What is the InChIKey of 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is MYYNESYILJSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-13(28)27-14-11-24-16(26-17(29)30-12-18(2,3)4)25-15(14)20(19(27,5)6)7-9-21(22,23)10-8-20/h11H,7-10,12H2,1-6H3,(H,24,25,26,29).
What are the key properties of 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate has a molecular weight of 424.49 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is sourced from PubChem (CID 171355100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).