6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C19H19FN6O — CID 57499648

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O
InChIInChI=1S/C19H19FN6O/c1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t13-/m0/s1
InChIKeyWFTBHXHGFDQVOD-ZDUSSCGKSA-N
MW366.40 g/mol
LogP1.66
Rot. Bonds2

About 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57499648) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57499648
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O
InChIInChI=1S/C19H19FN6O/c1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t13-/m0/s1
InChIKeyWFTBHXHGFDQVOD-ZDUSSCGKSA-N
XLogP1.66
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.66
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-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57499648) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3cccc(F)c3)c2c1=O.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is WFTBHXHGFDQVOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-24-11-23-16-15(9-21)18(25-7-3-5-13(22)10-25)26(17(16)19(24)27)14-6-2-4-12(20)8-14/h2,4,6,8,11,13H,3,5,7,10,22H2,1H3/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 366.40 g/mol, XLogP of 1.66, 2 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-(3-fluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57499648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).