tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate

C29H41N7O3 — CID 162470087

About tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 162470087) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 162470087
• Molecular Formula: C29H41N7O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.33
• IUPAC Name: tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC[C@H]5CCN(C(=O)OC(C)(C)C)C5)CC4)ncn3)c2c1
• InChI: InChI=1S/C29H41N7O3/c1-20(2)38-22-6-7-24-23(16-22)27(33-32-24)25-17-26(31-19-30-25)35-14-12-34(13-15-35)10-8-21-9-11-36(18-21)28(37)39-29(3,4)5/h6-7,16-17,19-21H,8-15,18H2,1-5H3,(H,32,33)/t21-/m0/s1
• InChIKey: IDZYVKCGURPYCB-NRFANRHFSA-N
• XLogP: 4.58
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate (CID 162470087) is tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate is CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC[C@H]5CCN(C(=O)OC(C)(C)C)C5)CC4)ncn3)c2c1.

What is the InChIKey of tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is IDZYVKCGURPYCB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-20(2)38-22-6-7-24-23(16-22)27(33-32-24)25-17-26(31-19-30-25)35-14-12-34(13-15-35)10-8-21-9-11-36(18-21)28(37)39-29(3,4)5/h6-7,16-17,19-21H,8-15,18H2,1-5H3,(H,32,33)/t21-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 535.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162470087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).