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

C19H18F2N6O — CID 23633840

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)c(F)c3)c2c1=O
InChIInChI=1S/C19H18F2N6O/c1-25-10-24-16-13(8-22)18(26-6-2-3-11(23)9-26)27(17(16)19(25)28)12-4-5-14(20)15(21)7-12/h4-5,7,10-11H,2-3,6,9,23H2,1H3/t11-/m0/s1
InChIKeyABCBGJGLYZYLKZ-NSHDSACASA-N
MW384.39 g/mol
LogP1.80
Rot. Bonds2

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

6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633840) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633840
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)c(F)c3)c2c1=O
InChIInChI=1S/C19H18F2N6O/c1-25-10-24-16-13(8-22)18(26-6-2-3-11(23)9-26)27(17(16)19(25)28)12-4-5-14(20)15(21)7-12/h4-5,7,10-11H,2-3,6,9,23H2,1H3/t11-/m0/s1
InChIKeyABCBGJGLYZYLKZ-NSHDSACASA-N
XLogP1.80
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633840) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(F)c(F)c3)c2c1=O.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ABCBGJGLYZYLKZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F2N6O/c1-25-10-24-16-13(8-22)18(26-6-2-3-11(23)9-26)27(17(16)19(25)28)12-4-5-14(20)15(21)7-12/h4-5,7,10-11H,2-3,6,9,23H2,1H3/t11-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 384.39 g/mol, XLogP of 1.80, 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-(3,4-difluorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).