4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile

C29H35N5O3 — CID 160623022

About 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile

4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile (PubChem CID 160623022) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile
• PubChem CID: 160623022
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile
• SMILES: CC1(C)C(CC(=O)c2cnc(N3CCC(CCO)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1
• InChI: InChI=1S/C29H35N5O3/c1-28(2)25(29(3,4)26(28)37-23-6-5-20(15-30)21(13-23)16-31)14-24(36)22-17-32-27(33-18-22)34-10-7-19(8-11-34)9-12-35/h5-6,13,17-19,25-26,35H,7-12,14H2,1-4H3
• InChIKey: CMEWDEQORVJXKJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile?

The IUPAC name of 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile (CID 160623022) is 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile is CC1(C)C(CC(=O)c2cnc(N3CCC(CCO)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1.

What is the InChIKey of 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile?

The InChIKey is CMEWDEQORVJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-28(2)25(29(3,4)26(28)37-23-6-5-20(15-30)21(13-23)16-31)14-24(36)22-17-32-27(33-18-22)34-10-7-19(8-11-34)9-12-35/h5-6,13,17-19,25-26,35H,7-12,14H2,1-4H3.

What are the key properties of 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile?

4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile has a molecular weight of 501.63 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 160623022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).