N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide

C34H39N9O3 — CID 46181819

About N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide

N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 46181819) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 46181819
• Molecular Formula: C34H39N9O3
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12
• InChI: InChI=1S/C34H39N9O3/c1-22-6-7-23(18-26(22)39-30-29-27(36-21-37-30)20-35-33(40-29)42-14-16-46-17-15-42)31(44)38-24-8-9-28-25(19-24)34(2,3)32(45)43(28)13-12-41-10-4-5-11-41/h6-9,18-21H,4-5,10-17H2,1-3H3,(H,38,44)(H,36,37,39)
• InChIKey: XXYQSSDFWBLBOF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide (CID 46181819) is N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12.

What is the InChIKey of N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is XXYQSSDFWBLBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-22-6-7-23(18-26(22)39-30-29-27(36-21-37-30)20-35-33(40-29)42-14-16-46-17-15-42)31(44)38-24-8-9-28-25(19-24)34(2,3)32(45)43(28)13-12-41-10-4-5-11-41/h6-9,18-21H,4-5,10-17H2,1-3H3,(H,38,44)(H,36,37,39).

What are the key properties of N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 621.75 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-2-oxo-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]-4-methyl-3-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 46181819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).