[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

C30H33ClN6O2 — CID 53354353

About [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 53354353) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• PubChem CID: 53354353
• Molecular Formula: C30H33ClN6O2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.24
• IUPAC Name: [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1
• InChI: InChI=1S/C30H33ClN6O2/c1-3-27-25(7-4-21-5-9-28(32-2)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(38)37-14-12-36(13-15-37)23-10-16-39-17-11-23/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H,32,33)
• InChIKey: DZOSRKCJZGPFRH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 53354353) is [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1.

What is the InChIKey of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The InChIKey is DZOSRKCJZGPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-3-27-25(7-4-21-5-9-28(32-2)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(38)37-14-12-36(13-15-37)23-10-16-39-17-11-23/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H,32,33).

What are the key properties of [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

[2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 545.09 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53354353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).