6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C21H21F3N6O — CID 57499656

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC(F)(F)F)cnc12
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)12-29-13-27-17-16(9-25)19(28-8-4-7-15(26)11-28)30(18(17)20(29)31)10-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-8,10-12,26H2/t15-/m0/s1
InChIKeyVLVHKXDFERFBEU-HNNXBMFYSA-N
MW430.43 g/mol
LogP2.61
Rot. Bonds4

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57499656) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57499656
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC(F)(F)F)cnc12
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)12-29-13-27-17-16(9-25)19(28-8-4-7-15(26)11-28)30(18(17)20(29)31)10-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-8,10-12,26H2/t15-/m0/s1
InChIKeyVLVHKXDFERFBEU-HNNXBMFYSA-N
XLogP2.61
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57499656) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC(F)(F)F)cnc12.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is VLVHKXDFERFBEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-21(23,24)12-29-13-27-17-16(9-25)19(28-8-4-7-15(26)11-28)30(18(17)20(29)31)10-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-8,10-12,26H2/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57499656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).