6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C25H28N8O2 — CID 57391805

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C
InChIInChI=1S/C25H28N8O2/c1-16(2)8-11-32-22-21(19(13-27)23(32)31-10-5-7-18(28)14-31)30(3)25(35)33(24(22)34)15-20-17(12-26)6-4-9-29-20/h4,6,8-9,18H,5,7,10-11,14-15,28H2,1-3H3/t18-/m0/s1
InChIKeyLDQKRHYWUXCKBV-SFHVURJKSA-N
MW472.55 g/mol
LogP1.58
Rot. Bonds5

About 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57391805) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57391805
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C
InChIInChI=1S/C25H28N8O2/c1-16(2)8-11-32-22-21(19(13-27)23(32)31-10-5-7-18(28)14-31)30(3)25(35)33(24(22)34)15-20-17(12-26)6-4-9-29-20/h4,6,8-9,18H,5,7,10-11,14-15,28H2,1-3H3/t18-/m0/s1
InChIKeyLDQKRHYWUXCKBV-SFHVURJKSA-N
XLogP1.58
TPSA138.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57391805) is 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1ncccc1C#N)c(=O)n2C.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is LDQKRHYWUXCKBV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-16(2)8-11-32-22-21(19(13-27)23(32)31-10-5-7-18(28)14-31)30(3)25(35)33(24(22)34)15-20-17(12-26)6-4-9-29-20/h4,6,8-9,18H,5,7,10-11,14-15,28H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 472.55 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57391805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).