3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide

C34H40N10O2 — CID 89972879

About 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 89972879) has the molecular formula C34H40N10O2 and a molecular weight of 620.70 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide
• PubChem CID: 89972879
• Molecular Formula: C34H40N10O2
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.33
• IUPAC Name: 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide
• SMILES: CCN1CCN(CC1)C2=CC(=CC(=C2)C(C)(C)C#N)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=NC5=CN=C(N=C54)N6CCOCC6
• InChI: InChI=1S/C34H40N10O2/c1-5-42-8-10-43(11-9-42)27-17-24(16-25(18-27)34(3,4)21-35)32(45)39-26-7-6-23(2)28(19-26)40-31-30-29(37-22-38-31)20-36-33(41-30)44-12-14-46-15-13-44/h6-7,16-20,22H,5,8-15H2,1-4H3,(H,39,45)(H,37,38,40)
• InChIKey: XDWWOSLHAAEVEQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: 1050

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide (CID 89972879) is 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide is CCN1CCN(CC1)C2=CC(=CC(=C2)C(C)(C)C#N)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=NC5=CN=C(N=C54)N6CCOCC6.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide?

The InChIKey is XDWWOSLHAAEVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O2/c1-5-42-8-10-43(11-9-42)27-17-24(16-25(18-27)34(3,4)21-35)32(45)39-26-7-6-23(2)28(19-26)40-31-30-29(37-22-38-31)20-36-33(41-30)44-12-14-46-15-13-44/h6-7,16-20,22H,5,8-15H2,1-4H3,(H,39,45)(H,37,38,40).

What are the key properties of 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 620.70 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-5-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 89972879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).