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

C30H36N8O — CID 142395434

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

N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 142395434) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 142395434
• Molecular Formula: C30H36N8O
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.30
• IUPAC Name: N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CC5CC(C)(C)O5)CC4)cc3)n2)c(-c2cccnc2)n1
• InChI: InChI=1S/C30H36N8O/c1-4-38-21-26(28(35-38)22-6-5-12-31-19-22)27-11-13-32-29(34-27)33-23-7-9-24(10-8-23)37-16-14-36(15-17-37)20-25-18-30(2,3)39-25/h5-13,19,21,25H,4,14-18,20H2,1-3H3,(H,32,33,34)
• InChIKey: XODDSYSRJJEEIO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.86
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 N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (CID 142395434) is N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(CC5CC(C)(C)O5)CC4)cc3)n2)c(-c2cccnc2)n1.

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

The InChIKey is XODDSYSRJJEEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c1-4-38-21-26(28(35-38)22-6-5-12-31-19-22)27-11-13-32-29(34-27)33-23-7-9-24(10-8-23)37-16-14-36(15-17-37)20-25-18-30(2,3)39-25/h5-13,19,21,25H,4,14-18,20H2,1-3H3,(H,32,33,34).

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

N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 524.67 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142395434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).