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

C20H28F2N4O3 — CID 171344021

IUPACtert-butyl 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)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C20H28F2N4O3/c1-12(27)26-13-11-23-15(25-16(28)29-17(2,3)4)24-14(13)19(18(26,5)6)7-9-20(21,22)10-8-19/h11H,7-10H2,1-6H3,(H,23,24,25,28)
InChIKeyXKFMPILHYHITMK-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.42
Rot. Bonds1

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

tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 171344021) has the molecular formula C20H28F2N4O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171344021
Molecular FormulaC20H28F2N4O3
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Nametert-butyl 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)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C20H28F2N4O3/c1-12(27)26-13-11-23-15(25-16(28)29-17(2,3)4)24-14(13)19(18(26,5)6)7-9-20(21,22)10-8-19/h11H,7-10H2,1-6H3,(H,23,24,25,28)
InChIKeyXKFMPILHYHITMK-UHFFFAOYSA-N
XLogP4.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
CID 171346093
[(2R)-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 171348353
1-(2'-Amino-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone
CID 171348818
2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
CID 171349352
[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
CID 171350838
2,2-dimethylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
CID 171353581
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
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
1-(2'-Amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone
CID 171357097
[(2S)-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 171358709
tert-butyl 2-(difluoromethyl)-6-oxospiro[5H-pyrrolo[3,2-d]pyrimidine-7,4'-piperidine]-1'-carboxylate
CID 176190470
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171344021) is tert-butyl 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 tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for tert-butyl 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)nc2C2(CCC(F)(F)CC2)C1(C)C.
What is the InChIKey of tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is XKFMPILHYHITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4O3/c1-12(27)26-13-11-23-15(25-16(28)29-17(2,3)4)24-14(13)19(18(26,5)6)7-9-20(21,22)10-8-19/h11H,7-10H2,1-6H3,(H,23,24,25,28).
What are the key properties of tert-butyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
tert-butyl 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 410.47 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 171344021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).