5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C27H30N6O4S — CID 66571565

About 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 66571565) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 66571565
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)s3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C27H30N6O4S/c28-18-20-17-19(1-2-23(20)37-21-6-15-36-16-7-21)22-5-8-29-27(30-22)31-25-4-3-24(38-25)26(35)33-11-9-32(10-12-33)13-14-34/h1-5,8,17,21,34H,6-7,9-16H2,(H,29,30,31)
• InChIKey: XOGUZDHKYZIQJM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 123.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 66571565) is 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)s3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is XOGUZDHKYZIQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c28-18-20-17-19(1-2-23(20)37-21-6-15-36-16-7-21)22-5-8-29-27(30-22)31-25-4-3-24(38-25)26(35)33-11-9-32(10-12-33)13-14-34/h1-5,8,17,21,34H,6-7,9-16H2,(H,29,30,31).

What are the key properties of 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 534.64 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]thiophen-2-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 66571565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).