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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).