4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C29H34N8O — CID 142395470

About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 142395470) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 142395470
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CCn1cc(-c2ccnc(Nc3ccc(N4CCN(C5CCOCC5)CC4)cc3)n2)c(-c2cccnc2)n1
• InChI: InChI=1S/C29H34N8O/c1-2-37-21-26(28(34-37)22-4-3-12-30-20-22)27-9-13-31-29(33-27)32-23-5-7-24(8-6-23)35-14-16-36(17-15-35)25-10-18-38-19-11-25/h3-9,12-13,20-21,25H,2,10-11,14-19H2,1H3,(H,31,32,33)
• InChIKey: HOMZVQMIJRBYQY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 142395470) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(C5CCOCC5)CC4)cc3)n2)c(-c2cccnc2)n1.

What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is HOMZVQMIJRBYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-2-37-21-26(28(34-37)22-4-3-12-30-20-22)27-9-13-31-29(33-27)32-23-5-7-24(8-6-23)35-14-16-36(17-15-35)25-10-18-38-19-11-25/h3-9,12-13,20-21,25H,2,10-11,14-19H2,1H3,(H,31,32,33).

What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 510.65 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142395470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).