2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile

C25H23N7O — CID 164611838

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C25H23N7O/c1-17(33)31-10-12-32(13-11-31)20-8-6-19(7-9-20)29-25-28-15-18(14-26)24(30-25)22-16-27-23-5-3-2-4-21(22)23/h2-9,15-16,27H,10-13H2,1H3,(H,28,29,30)
InChIKeyPBBWSPGXHCOBSP-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile (PubChem CID 164611838) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile
PubChem CID164611838
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C25H23N7O/c1-17(33)31-10-12-32(13-11-31)20-8-6-19(7-9-20)29-25-28-15-18(14-26)24(30-25)22-16-27-23-5-3-2-4-21(22)23/h2-9,15-16,27H,10-13H2,1H3,(H,28,29,30)
InChIKeyPBBWSPGXHCOBSP-UHFFFAOYSA-N
XLogP3.91
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile (CID 164611838) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile is CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is PBBWSPGXHCOBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-17(33)31-10-12-32(13-11-31)20-8-6-19(7-9-20)29-25-28-15-18(14-26)24(30-25)22-16-27-23-5-3-2-4-21(22)23/h2-9,15-16,27H,10-13H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 437.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 164611838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).