3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C31H39N9O3 — CID 169081286

About 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081286) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 169081286
• Molecular Formula: C31H39N9O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.32
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COC[C@H]1CNCCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1
• InChI: InChI=1S/C31H39N9O3/c1-19-13-21(7-9-24(19)20(2)36-28(41)29-38-30(39-43-29)31(3,4)5)25-14-27(35-18-34-25)37-26-10-8-22(16-33-26)40-12-11-32-15-23(40)17-42-6/h7-10,13-14,16,18,20,23,32H,11-12,15,17H2,1-6H3,(H,36,41)(H,33,34,35,37)/t20-,23-/m1/s1
• InChIKey: VZLPCOWKSCJOPE-NFBKMPQASA-N
• XLogP: 4.19
• TPSA: 143.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081286) is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is COC[C@H]1CNCCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is VZLPCOWKSCJOPE-NFBKMPQASA-N. The full InChI is InChI=1S/C31H39N9O3/c1-19-13-21(7-9-24(19)20(2)36-28(41)29-38-30(39-43-29)31(3,4)5)25-14-27(35-18-34-25)37-26-10-8-22(16-33-26)40-12-11-32-15-23(40)17-42-6/h7-10,13-14,16,18,20,23,32H,11-12,15,17H2,1-6H3,(H,36,41)(H,33,34,35,37)/t20-,23-/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).