N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C₂₇H₃₄N₈O₄ — CID 157041931

About N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041931) has the molecular formula C₂₇H₃₄N₈O₄ and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 157041931
• Molecular Formula: C₂₇H₃₄N₈O₄
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@H]5COCCO5)n4)n(C)c3c2C)ccn1
• InChI: InChI=1S/C27H34N8O4/c1-16-20(39-18-7-8-28-22(11-18)30-17(2)36)13-29-25-24(16)34(6)26(32-25)31-23-12-21(27(3,4)5)35(33-23)14-19-15-37-9-10-38-19/h7-8,11-13,19H,9-10,14-15H2,1-6H3,(H,28,30,36)(H,29,31,32,33)/t19-/m0/s1
• InChIKey: TZHNRRPBTWMCNK-IBGZPJMESA-N
• XLogP: 4.08
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041931) is N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C[C@H]5COCCO5)n4)n(C)c3c2C)ccn1.

What is the InChIKey of N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is TZHNRRPBTWMCNK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N8O4/c1-16-20(39-18-7-8-28-22(11-18)30-17(2)36)13-29-25-24(16)34(6)26(32-25)31-23-12-21(27(3,4)5)35(33-23)14-19-15-37-9-10-38-19/h7-8,11-13,19H,9-10,14-15H2,1-6H3,(H,28,30,36)(H,29,31,32,33)/t19-/m0/s1.

What are the key properties of N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 534.62 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-tert-butyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157041931 — identifiers, structure, computed properties (public domain)

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