2,3-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 171355446

IUPAC2,3-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(2)19(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(3)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30)
InChIKeyLTNPDFQEDQPSGC-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.05
Rot. Bonds3

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

2,3-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 171355446) has the molecular formula C22H32F2N4O3 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2,3-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 Name2,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171355446
Molecular FormulaC22H32F2N4O3
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name2,3-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(2)19(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(3)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30)
InChIKeyLTNPDFQEDQPSGC-UHFFFAOYSA-N
XLogP5.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 2,3-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 2,3-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 2,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171355446) is 2,3-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 2,3-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 2,3-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 2,3-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 LTNPDFQEDQPSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O3/c1-13(2)19(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(3)29/h12-13H,8-11H2,1-7H3,(H,25,26,27,30).
What are the key properties of 2,3-dimethylbutan-2-yl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
2,3-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, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-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 171355446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).