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

C22H24N8OS — CID 74222731

IUPAC4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIInChI=1S/C22H24N8OS/c1-14-19(32-22(24-2)26-14)18-16(12-23)13-25-21(28-18)27-17-6-4-5-15(11-17)20(31)30-9-7-29(3)8-10-30/h4-6,11,13H,7-10H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyROGLCZFAMZYZJO-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.95
Rot. Bonds5

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

4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile (PubChem CID 74222731) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile
PubChem CID74222731
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIInChI=1S/C22H24N8OS/c1-14-19(32-22(24-2)26-14)18-16(12-23)13-25-21(28-18)27-17-6-4-5-15(11-17)20(31)30-9-7-29(3)8-10-30/h4-6,11,13H,7-10H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyROGLCZFAMZYZJO-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile (CID 74222731) is 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile is CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1.
What is the InChIKey of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is ROGLCZFAMZYZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-14-19(32-22(24-2)26-14)18-16(12-23)13-25-21(28-18)27-17-6-4-5-15(11-17)20(31)30-9-7-29(3)8-10-30/h4-6,11,13H,7-10H2,1-3H3,(H,24,26)(H,25,27,28).
What are the key properties of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 448.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 74222731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).