3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide

C36H44N10O3 — CID 59173354

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide (PubChem CID 59173354) has the molecular formula C36H44N10O3 and a molecular weight of 664.82 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide
• PubChem CID: 59173354
• Molecular Formula: C36H44N10O3
• Molecular Weight: 664.82 g/mol
• Exact Mass: 664.36
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NCCN2CCOCC2)ncn1
• InChI: InChI=1S/C36H44N10O3/c1-26-7-8-29(41-35(47)27-5-4-6-28(19-27)36(2,3)24-37)20-31(26)42-34-21-30(23-45-13-17-49-18-14-45)43-46(34)33-22-32(39-25-40-33)38-9-10-44-11-15-48-16-12-44/h4-8,19-22,25,42H,9-18,23H2,1-3H3,(H,41,47)(H,38,39,40)
• InChIKey: WXKWNNVYNSMSPT-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 145.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide (CID 59173354) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NCCN2CCOCC2)ncn1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide?

The InChIKey is WXKWNNVYNSMSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N10O3/c1-26-7-8-29(41-35(47)27-5-4-6-28(19-27)36(2,3)24-37)20-31(26)42-34-21-30(23-45-13-17-49-18-14-45)43-46(34)33-22-32(39-25-40-33)38-9-10-44-11-15-48-16-12-44/h4-8,19-22,25,42H,9-18,23H2,1-3H3,(H,41,47)(H,38,39,40).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide has a molecular weight of 664.82 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide is sourced from PubChem (CID 59173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).