2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate

C25H30N6O4S — CID 89258595

IUPAC2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate
SMILESCc1nc(Nc2ncc(OC(=O)C(C)C)s2)cc(N2CCN(CCOC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C25H30N6O4S/c1-17(2)23(32)35-22-16-26-25(36-22)29-20-15-21(28-18(3)27-20)31-11-9-30(10-12-31)13-14-34-24(33)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27,28,29)
InChIKeyKNSQMHIFTSPNAT-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.53
Rot. Bonds9

About 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate

2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate (PubChem CID 89258595) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate
PubChem CID89258595
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate
SMILESCc1nc(Nc2ncc(OC(=O)C(C)C)s2)cc(N2CCN(CCOC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C25H30N6O4S/c1-17(2)23(32)35-22-16-26-25(36-22)29-20-15-21(28-18(3)27-20)31-11-9-30(10-12-31)13-14-34-24(33)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27,28,29)
InChIKeyKNSQMHIFTSPNAT-UHFFFAOYSA-N
XLogP3.53
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 89258579
propan-2-yl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258364
methyl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258369
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258500
2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]acetic acid
CID 174599787
2-[4-[6-[[5-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-methylcarbamate
CID 144687998
2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 160895485
2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
CID 144753050
2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 25118706
2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 158140685
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 139482965
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl 4-oxo-4-(propan-2-ylamino)butanoate
CID 118602729

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate?
The IUPAC name of 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate (CID 89258595) is 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate is Cc1nc(Nc2ncc(OC(=O)C(C)C)s2)cc(N2CCN(CCOC(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate?
The InChIKey is KNSQMHIFTSPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-17(2)23(32)35-22-16-26-25(36-22)29-20-15-21(28-18(3)27-20)31-11-9-30(10-12-31)13-14-34-24(33)19-7-5-4-6-8-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27,28,29).
What are the key properties of 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate?
2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate has a molecular weight of 510.62 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-6-[[5-(2-methylpropanoyloxy)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethyl benzoate is sourced from PubChem (CID 89258595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).