1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C25H25N7OS — CID 68937841

IUPAC1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(-c5cccnc5)nc4C)n3)cc2)CC1
InChIInChI=1S/C25H25N7OS/c1-17-23(34-24(28-17)19-4-3-10-26-16-19)22-9-11-27-25(30-22)29-20-5-7-21(8-6-20)32-14-12-31(13-15-32)18(2)33/h3-11,16H,12-15H2,1-2H3,(H,27,29,30)
InChIKeyNCMYVERLHGKOAK-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 68937841) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID68937841
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(-c5cccnc5)nc4C)n3)cc2)CC1
InChIInChI=1S/C25H25N7OS/c1-17-23(34-24(28-17)19-4-3-10-26-16-19)22-9-11-27-25(30-22)29-20-5-7-21(8-6-20)32-14-12-31(13-15-32)18(2)33/h3-11,16H,12-15H2,1-2H3,(H,27,29,30)
InChIKeyNCMYVERLHGKOAK-UHFFFAOYSA-N
XLogP4.38
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide
CID 175251030
4-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 141131257
2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one
CID 174512390
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 10090332
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
1-[4-[6-[[4-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 155573012
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 155688875
1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11597077
4-methyl-N-phenyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 141131245
N-ethyl-4-methyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 24752189
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 68937841) is 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(-c5cccnc5)nc4C)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is NCMYVERLHGKOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-17-23(34-24(28-17)19-4-3-10-26-16-19)22-9-11-27-25(30-22)29-20-5-7-21(8-6-20)32-14-12-31(13-15-32)18(2)33/h3-11,16H,12-15H2,1-2H3,(H,27,29,30).
What are the key properties of 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 471.59 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68937841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).