2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C29H32N6O — CID 156868244

About 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 156868244) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
• PubChem CID: 156868244
• Molecular Formula: C29H32N6O
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.26
• IUPAC Name: 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
• SMILES: Cc1cc(Nc2ccc(NC(=O)Cn3cc(CC4CC4)c4ccccc43)cc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C29H32N6O/c1-20-16-27(33-29(30-20)34-14-4-5-15-34)31-23-10-12-24(13-11-23)32-28(36)19-35-18-22(17-21-8-9-21)25-6-2-3-7-26(25)35/h2-3,6-7,10-13,16,18,21H,4-5,8-9,14-15,17,19H2,1H3,(H,32,36)(H,30,31,33)
• InChIKey: RULQWLYODHXRMZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 156868244) is 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cn3cc(CC4CC4)c4ccccc43)cc2)nc(N2CCCC2)n1.

What is the InChIKey of 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

The InChIKey is RULQWLYODHXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-20-16-27(33-29(30-20)34-14-4-5-15-34)31-23-10-12-24(13-11-23)32-28(36)19-35-18-22(17-21-8-9-21)25-6-2-3-7-26(25)35/h2-3,6-7,10-13,16,18,21H,4-5,8-9,14-15,17,19H2,1H3,(H,32,36)(H,30,31,33).

What are the key properties of 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?

2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 480.62 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclopropylmethyl)indol-1-yl]-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 156868244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).