6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H30N8O2 — CID 57402260

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1cnc3ccccc3n1)c(=O)n2C
InChIInChI=1S/C27H30N8O2/c1-17(2)10-12-34-24-23(20(13-28)25(34)33-11-6-7-18(29)15-33)32(3)27(37)35(26(24)36)16-19-14-30-21-8-4-5-9-22(21)31-19/h4-5,8-10,14,18H,6-7,11-12,15-16,29H2,1-3H3/t18-/m0/s1
InChIKeyKOTAQXKIRQIPRZ-SFHVURJKSA-N
MW498.59 g/mol
LogP2.26
Rot. Bonds5

About 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57402260) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57402260
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1cnc3ccccc3n1)c(=O)n2C
InChIInChI=1S/C27H30N8O2/c1-17(2)10-12-34-24-23(20(13-28)25(34)33-11-6-7-18(29)15-33)32(3)27(37)35(26(24)36)16-19-14-30-21-8-4-5-9-22(21)31-19/h4-5,8-10,14,18H,6-7,11-12,15-16,29H2,1-3H3/t18-/m0/s1
InChIKeyKOTAQXKIRQIPRZ-SFHVURJKSA-N
XLogP2.26
TPSA127.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.26
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]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57402260) is 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1cnc3ccccc3n1)c(=O)n2C.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is KOTAQXKIRQIPRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-17(2)10-12-34-24-23(20(13-28)25(34)33-11-6-7-18(29)15-33)32(3)27(37)35(26(24)36)16-19-14-30-21-8-4-5-9-22(21)31-19/h4-5,8-10,14,18H,6-7,11-12,15-16,29H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 498.59 g/mol, XLogP of 2.26, 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]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-3-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57402260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).