1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone

C15H20F2N4O — CID 171357097

IUPAC1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone
SMILESCC(=O)N1c2cnc(N)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C15H20F2N4O/c1-9(22)21-10-8-19-12(18)20-11(10)14(13(21,2)3)4-6-15(16,17)7-5-14/h8H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyAXSVWDVDCRCKFN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.65
Rot. Bonds

About 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone

1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone (PubChem CID 171357097) has the molecular formula C15H20F2N4O and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone.

Molecular Properties

Compound Name1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone
PubChem CID171357097
Molecular FormulaC15H20F2N4O
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone
SMILESCC(=O)N1c2cnc(N)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C15H20F2N4O/c1-9(22)21-10-8-19-12(18)20-11(10)14(13(21,2)3)4-6-15(16,17)7-5-14/h8H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyAXSVWDVDCRCKFN-UHFFFAOYSA-N
XLogP2.65
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone?
The IUPAC name of 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone (CID 171357097) is 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone.
What is the SMILES notation for 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone?
The canonical SMILES for 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone is CC(=O)N1c2cnc(N)nc2C2(CCC(F)(F)CC2)C1(C)C.
What is the InChIKey of 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone?
The InChIKey is AXSVWDVDCRCKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O/c1-9(22)21-10-8-19-12(18)20-11(10)14(13(21,2)3)4-6-15(16,17)7-5-14/h8H,4-7H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone?
1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone has a molecular weight of 310.35 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2'-amino-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-5'-yl)ethanone is sourced from PubChem (CID 171357097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).