3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide

C30H34N10O2 — CID 25132815

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide (PubChem CID 25132815) has the molecular formula C30H34N10O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide
• PubChem CID: 25132815
• Molecular Formula: C30H34N10O2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.29
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnn1-c1cc(NCCN2CCOCC2)ncn1
• InChI: InChI=1S/C30H34N10O2/c1-21-7-8-24(37-28(41)22-5-4-6-23(15-22)30(2,3)18-31)16-25(21)38-29-35-20-36-40(29)27-17-26(33-19-34-27)32-9-10-39-11-13-42-14-12-39/h4-8,15-17,19-20H,9-14H2,1-3H3,(H,37,41)(H,32,33,34)(H,35,36,38)
• InChIKey: GQWIMAKINJVCPI-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 145.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide (CID 25132815) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnn1-c1cc(NCCN2CCOCC2)ncn1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide?

The InChIKey is GQWIMAKINJVCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N10O2/c1-21-7-8-24(37-28(41)22-5-4-6-23(15-22)30(2,3)18-31)16-25(21)38-29-35-20-36-40(29)27-17-26(33-19-34-27)32-9-10-39-11-13-42-14-12-39/h4-8,15-17,19-20H,9-14H2,1-3H3,(H,37,41)(H,32,33,34)(H,35,36,38).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide has a molecular weight of 566.67 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 25132815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).