3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

C21H27N7O2 — CID 122315502

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 122315502) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
• PubChem CID: 122315502
• Molecular Formula: C21H27N7O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
• SMILES: Cc1ccnc(Nc2cc(NCCNC(=O)CCc3c(C)noc3C)nc(C)n2)c1
• InChI: InChI=1S/C21H27N7O2/c1-13-7-8-22-18(11-13)27-20-12-19(25-16(4)26-20)23-9-10-24-21(29)6-5-17-14(2)28-30-15(17)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,24,29)(H2,22,23,25,26,27)
• InChIKey: LERYTKXFGPQDHO-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (CID 122315502) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is Cc1ccnc(Nc2cc(NCCNC(=O)CCc3c(C)noc3C)nc(C)n2)c1.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

The InChIKey is LERYTKXFGPQDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-13-7-8-22-18(11-13)27-20-12-19(25-16(4)26-20)23-9-10-24-21(29)6-5-17-14(2)28-30-15(17)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,24,29)(H2,22,23,25,26,27).

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 122315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).