4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide

C45H39N15O2S2 — CID 143253315

IUPAC4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCc1cc(Nc2ccnc(Nc3ccc4nc(NC(=O)c5ccc(C6CN(C)CCN6c6ccnc(Nc7ccc8nc(NC(=O)c9ccccc9)sc8c7)n6)cc5)sc4c3)n2)n[nH]1
InChIInChI=1S/C45H39N15O2S2/c1-26-22-38(58-57-26)52-37-16-18-46-42(53-37)48-30-12-14-32-35(23-30)64-45(51-32)56-41(62)29-10-8-27(9-11-29)34-25-59(2)20-21-60(34)39-17-19-47-43(54-39)49-31-13-15-33-36(24-31)63-44(50-33)55-40(61)28-6-4-3-5-7-28/h3-19,22-24,34H,20-21,25H2,1-2H3,(H,47,49,54)(H,50,55,61)(H,51,56,62)(H3,46,48,52,53,57,58)
InChIKeyQOYVCSBDERVWCT-UHFFFAOYSA-N
MW886.04 g/mol
LogP8.75
Rot. Bonds12

About 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide

4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 143253315) has the molecular formula C45H39N15O2S2 and a molecular weight of 886.04 g/mol. Its IUPAC name is 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID143253315
Molecular FormulaC45H39N15O2S2
Molecular Weight886.04 g/mol
Exact Mass885.29
IUPAC Name4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCc1cc(Nc2ccnc(Nc3ccc4nc(NC(=O)c5ccc(C6CN(C)CCN6c6ccnc(Nc7ccc8nc(NC(=O)c9ccccc9)sc8c7)n6)cc5)sc4c3)n2)n[nH]1
InChIInChI=1S/C45H39N15O2S2/c1-26-22-38(58-57-26)52-37-16-18-46-42(53-37)48-30-12-14-32-35(23-30)64-45(51-32)56-41(62)29-10-8-27(9-11-29)34-25-59(2)20-21-60(34)39-17-19-47-43(54-39)49-31-13-15-33-36(24-31)63-44(50-33)55-40(61)28-6-4-3-5-7-28/h3-19,22-24,34H,20-21,25H2,1-2H3,(H,47,49,54)(H,50,55,61)(H,51,56,62)(H3,46,48,52,53,57,58)
InChIKeyQOYVCSBDERVWCT-UHFFFAOYSA-N
XLogP8.75
TPSA206.79 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500886.04
LogP ≤ 58.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide 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 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide (CID 143253315) is 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide is Cc1cc(Nc2ccnc(Nc3ccc4nc(NC(=O)c5ccc(C6CN(C)CCN6c6ccnc(Nc7ccc8nc(NC(=O)c9ccccc9)sc8c7)n6)cc5)sc4c3)n2)n[nH]1.
What is the InChIKey of 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is QOYVCSBDERVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N15O2S2/c1-26-22-38(58-57-26)52-37-16-18-46-42(53-37)48-30-12-14-32-35(23-30)64-45(51-32)56-41(62)29-10-8-27(9-11-29)34-25-59(2)20-21-60(34)39-17-19-47-43(54-39)49-31-13-15-33-36(24-31)63-44(50-33)55-40(61)28-6-4-3-5-7-28/h3-19,22-24,34H,20-21,25H2,1-2H3,(H,47,49,54)(H,50,55,61)(H,51,56,62)(H3,46,48,52,53,57,58).
What are the key properties of 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide?
4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 886.04 g/mol, XLogP of 8.75, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(2-benzamido-1,3-benzothiazol-6-yl)amino]pyrimidin-4-yl]-4-methylpiperazin-2-yl]-N-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 143253315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).