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

C22H32F2N4O3 — CID 172872110

IUPAC3,3-dimethylbutan-2-yl 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)OC(C)C(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C22H32F2N4O3/c1-13(19(3,4)5)31-18(30)27-17-25-12-15-16(26-17)21(8-10-22(23,24)11-9-21)20(6,7)28(15)14(2)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30)
InChIKeyBQJACMMFLPJGCR-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.05
Rot. Bonds2

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

3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 172872110) has the molecular formula C22H32F2N4O3 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID172872110
Molecular FormulaC22H32F2N4O3
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name3,3-dimethylbutan-2-yl 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)OC(C)C(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C22H32F2N4O3/c1-13(19(3,4)5)31-18(30)27-17-25-12-15-16(26-17)21(8-10-22(23,24)11-9-21)20(6,7)28(15)14(2)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30)
InChIKeyBQJACMMFLPJGCR-UHFFFAOYSA-N
XLogP5.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of 3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 172872110) is 3,3-dimethylbutan-2-yl 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 3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 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)OC(C)C(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is BQJACMMFLPJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O3/c1-13(19(3,4)5)31-18(30)27-17-25-12-15-16(26-17)21(8-10-22(23,24)11-9-21)20(6,7)28(15)14(2)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30).
What are the key properties of 3,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
3,3-dimethylbutan-2-yl 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 438.52 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 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 172872110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).