6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde

C22H16N6O — CID 167203011

IUPAC6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde
SMILESO=Cc1cc2ccc(-c3nccc(Nc4cccc(-c5cn[nH]c5)c4)n3)cc2[nH]1
InChIInChI=1S/C22H16N6O/c29-13-19-9-15-4-5-16(10-20(15)26-19)22-23-7-6-21(28-22)27-18-3-1-2-14(8-18)17-11-24-25-12-17/h1-13,26H,(H,24,25)(H,23,27,28)
InChIKeyZKOVMAHSEBJDLF-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.57
Rot. Bonds5

About 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde

6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde (PubChem CID 167203011) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde
PubChem CID167203011
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde
SMILESO=Cc1cc2ccc(-c3nccc(Nc4cccc(-c5cn[nH]c5)c4)n3)cc2[nH]1
InChIInChI=1S/C22H16N6O/c29-13-19-9-15-4-5-16(10-20(15)26-19)22-23-7-6-21(28-22)27-18-3-1-2-14(8-18)17-11-24-25-12-17/h1-13,26H,(H,24,25)(H,23,27,28)
InChIKeyZKOVMAHSEBJDLF-UHFFFAOYSA-N
XLogP4.57
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde?
The IUPAC name of 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde (CID 167203011) is 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde.
What is the SMILES notation for 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde?
The canonical SMILES for 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde is O=Cc1cc2ccc(-c3nccc(Nc4cccc(-c5cn[nH]c5)c4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde?
The InChIKey is ZKOVMAHSEBJDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c29-13-19-9-15-4-5-16(10-20(15)26-19)22-23-7-6-21(28-22)27-18-3-1-2-14(8-18)17-11-24-25-12-17/h1-13,26H,(H,24,25)(H,23,27,28).
What are the key properties of 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde?
6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde has a molecular weight of 380.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbaldehyde is sourced from PubChem (CID 167203011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).