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

C20H22N8S — CID 71562044

IUPAC4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1
InChIInChI=1S/C20H22N8S/c1-13-18(29-20(22-2)25-13)17-14(11-21)12-24-19(27-17)26-15-3-5-16(6-4-15)28-9-7-23-8-10-28/h3-6,12,23H,7-10H2,1-2H3,(H,22,25)(H,24,26,27)
InChIKeyWMMICHSZLWUPOT-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.98
Rot. Bonds5

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

4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile (PubChem CID 71562044) has the molecular formula C20H22N8S and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile
PubChem CID71562044
Molecular FormulaC20H22N8S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1
InChIInChI=1S/C20H22N8S/c1-13-18(29-20(22-2)25-13)17-14(11-21)12-24-19(27-17)26-15-3-5-16(6-4-15)28-9-7-23-8-10-28/h3-6,12,23H,7-10H2,1-2H3,(H,22,25)(H,24,26,27)
InChIKeyWMMICHSZLWUPOT-UHFFFAOYSA-N
XLogP2.98
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
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 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile (CID 71562044) is 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile is CNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1.
What is the InChIKey of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
The InChIKey is WMMICHSZLWUPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8S/c1-13-18(29-20(22-2)25-13)17-14(11-21)12-24-19(27-17)26-15-3-5-16(6-4-15)28-9-7-23-8-10-28/h3-6,12,23H,7-10H2,1-2H3,(H,22,25)(H,24,26,27).
What are the key properties of 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile?
4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile has a molecular weight of 406.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 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-(4-piperazin-1-ylanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71562044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).