2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

C22H24N8OS — CID 71562043

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1
InChIInChI=1S/C22H24N8OS/c1-14-20(32-22(24-3)26-14)19-16(12-23)13-25-21(28-19)27-17-4-6-18(7-5-17)30-10-8-29(9-11-30)15(2)31/h4-7,13H,8-11H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyCLHJUHZESGJESB-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.23
Rot. Bonds5

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (PubChem CID 71562043) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
PubChem CID71562043
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1
InChIInChI=1S/C22H24N8OS/c1-14-20(32-22(24-3)26-14)19-16(12-23)13-25-21(28-19)27-17-4-6-18(7-5-17)30-10-8-29(9-11-30)15(2)31/h4-7,13H,8-11H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyCLHJUHZESGJESB-UHFFFAOYSA-N
XLogP3.23
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (CID 71562043) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is CNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The InChIKey is CLHJUHZESGJESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-14-20(32-22(24-3)26-14)19-16(12-23)13-25-21(28-19)27-17-4-6-18(7-5-17)30-10-8-29(9-11-30)15(2)31/h4-7,13H,8-11H2,1-3H3,(H,24,26)(H,25,27,28).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile has a molecular weight of 448.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71562043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).