3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide

C32H27N7O2S — CID 59507066

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide (PubChem CID 59507066) has the molecular formula C32H27N7O2S and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide
• PubChem CID: 59507066
• Molecular Formula: C32H27N7O2S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.19
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(NC(=O)/C=C/c3ccccc3)sc2n1
• InChI: InChI=1S/C32H27N7O2S/c1-20-12-14-24(35-28(41)22-10-7-11-23(16-22)32(2,3)19-33)17-25(20)36-30-34-18-26-29(39-30)42-31(37-26)38-27(40)15-13-21-8-5-4-6-9-21/h4-18H,1-3H3,(H,35,41)(H,34,36,39)(H,37,38,40)/b15-13+
• InChIKey: ZJOGHMYLBUXRIF-FYWRMAATSA-N
• XLogP: 6.84
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide (CID 59507066) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncc2nc(NC(=O)/C=C/c3ccccc3)sc2n1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide?

The InChIKey is ZJOGHMYLBUXRIF-FYWRMAATSA-N. The full InChI is InChI=1S/C32H27N7O2S/c1-20-12-14-24(35-28(41)22-10-7-11-23(16-22)32(2,3)19-33)17-25(20)36-30-34-18-26-29(39-30)42-31(37-26)38-27(40)15-13-21-8-5-4-6-9-21/h4-18H,1-3H3,(H,35,41)(H,34,36,39)(H,37,38,40)/b15-13+.

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide has a molecular weight of 573.68 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide is sourced from PubChem (CID 59507066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).