Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

C₂₇H₃₆N₆O₃ — CID 135262508

About Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (PubChem CID 135262508) has the molecular formula C₂₇H₃₆N₆O₃ and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• PubChem CID: 135262508
• Molecular Formula: C₂₇H₃₆N₆O₃
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(N[C@H]2CCOC2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
• InChI: InChI=1S/C27H36N6O3/c1-17-12-20-15-28-33(25-14-24(29-18(2)30-25)31-21-8-11-35-16-21)23(20)13-22(17)19-6-9-32(10-7-19)26(34)36-27(3,4)5/h12-15,19,21H,6-11,16H2,1-5H3,(H,29,30,31)/t21-/m0/s1
• InChIKey: BPARKTSRYSWCCZ-NRFANRHFSA-N
• XLogP: 4.75
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (CID 135262508) is tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is Cc1nc(N[C@H]2CCOC2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1.

What is the InChIKey of Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

The InChIKey is BPARKTSRYSWCCZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-17-12-20-15-28-33(25-14-24(29-18(2)30-25)31-21-8-11-35-16-21)23(20)13-22(17)19-6-9-32(10-7-19)26(34)36-27(3,4)5/h12-15,19,21H,6-11,16H2,1-5H3,(H,29,30,31)/t21-/m0/s1.

What are the key properties of Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?

Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135262508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135262508 — identifiers, structure, computed properties (public domain)

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