5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde

C23H29N7O — CID 172790839

IUPAC5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde
SMILESO=Cc1nc(Nc2ccccc2)nc(N2CC3CNCC3C2)c1N1CC2CNCC2C1
InChIInChI=1S/C23H29N7O/c31-14-20-21(29-10-15-6-24-7-16(15)11-29)22(30-12-17-8-25-9-18(17)13-30)28-23(27-20)26-19-4-2-1-3-5-19/h1-5,14-18,24-25H,6-13H2,(H,26,27,28)
InChIKeyPNVZMIYBJMBMGH-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.34
Rot. Bonds5

About 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde

5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde (PubChem CID 172790839) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde
PubChem CID172790839
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde
SMILESO=Cc1nc(Nc2ccccc2)nc(N2CC3CNCC3C2)c1N1CC2CNCC2C1
InChIInChI=1S/C23H29N7O/c31-14-20-21(29-10-15-6-24-7-16(15)11-29)22(30-12-17-8-25-9-18(17)13-30)28-23(27-20)26-19-4-2-1-3-5-19/h1-5,14-18,24-25H,6-13H2,(H,26,27,28)
InChIKeyPNVZMIYBJMBMGH-UHFFFAOYSA-N
XLogP1.34
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde?
The IUPAC name of 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde (CID 172790839) is 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde.
What is the SMILES notation for 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde?
The canonical SMILES for 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde is O=Cc1nc(Nc2ccccc2)nc(N2CC3CNCC3C2)c1N1CC2CNCC2C1.
What is the InChIKey of 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde?
The InChIKey is PNVZMIYBJMBMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c31-14-20-21(29-10-15-6-24-7-16(15)11-29)22(30-12-17-8-25-9-18(17)13-30)28-23(27-20)26-19-4-2-1-3-5-19/h1-5,14-18,24-25H,6-13H2,(H,26,27,28).
What are the key properties of 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde?
5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde has a molecular weight of 419.53 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-anilinopyrimidine-4-carbaldehyde is sourced from PubChem (CID 172790839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).