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

C23H27N7O2 — CID 143491533

IUPAC1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCCCC2)c(C#N)c2c1c(=O)n(Cc1ccncn1)c(=O)n2C
InChIInChI=1S/C23H27N7O2/c1-16(2)8-12-29-20-19(18(13-24)21(29)28-10-5-4-6-11-28)27(3)23(32)30(22(20)31)14-17-7-9-25-15-26-17/h7-9,15H,4-6,10-12,14H2,1-3H3
InChIKeyKPLJOLBZJSIVEL-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.17
Rot. Bonds5

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

1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491533) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID143491533
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC(C)=CCn1c(N2CCCCC2)c(C#N)c2c1c(=O)n(Cc1ccncn1)c(=O)n2C
InChIInChI=1S/C23H27N7O2/c1-16(2)8-12-29-20-19(18(13-24)21(29)28-10-5-4-6-11-28)27(3)23(32)30(22(20)31)14-17-7-9-25-15-26-17/h7-9,15H,4-6,10-12,14H2,1-3H3
InChIKeyKPLJOLBZJSIVEL-UHFFFAOYSA-N
XLogP2.17
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491533) is 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCCCC2)c(C#N)c2c1c(=O)n(Cc1ccncn1)c(=O)n2C.
What is the InChIKey of 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is KPLJOLBZJSIVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-16(2)8-12-29-20-19(18(13-24)21(29)28-10-5-4-6-11-28)27(3)23(32)30(22(20)31)14-17-7-9-25-15-26-17/h7-9,15H,4-6,10-12,14H2,1-3H3.
What are the key properties of 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 433.52 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-6-piperidin-1-yl-3-(pyrimidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).