4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C33H42N6O3 — CID 118053222

About 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 118053222) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 118053222
• Molecular Formula: C33H42N6O3
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.33
• IUPAC Name: 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: Cc1cc(-c2nc(C#N)nc3c2ccn3CC(=O)N2CCC(CN3CCCC3)CC2)ccc1OCCC1CCOCC1
• InChI: InChI=1S/C33H42N6O3/c1-24-20-27(4-5-29(24)42-19-11-25-9-17-41-18-10-25)32-28-8-16-39(33(28)36-30(21-34)35-32)23-31(40)38-14-6-26(7-15-38)22-37-12-2-3-13-37/h4-5,8,16,20,25-26H,2-3,6-7,9-15,17-19,22-23H2,1H3
• InChIKey: WRCJYDWESPKAGU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 96.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 118053222) is 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is Cc1cc(-c2nc(C#N)nc3c2ccn3CC(=O)N2CCC(CN3CCCC3)CC2)ccc1OCCC1CCOCC1.

What is the InChIKey of 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is WRCJYDWESPKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-24-20-27(4-5-29(24)42-19-11-25-9-17-41-18-10-25)32-28-8-16-39(33(28)36-30(21-34)35-32)23-31(40)38-14-6-26(7-15-38)22-37-12-2-3-13-37/h4-5,8,16,20,25-26H,2-3,6-7,9-15,17-19,22-23H2,1H3.

What are the key properties of 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 570.74 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118053222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).