tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C28H35N9O3 — CID 53258130

About tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 53258130) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 53258130
• Molecular Formula: C28H35N9O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(-n5cncn5)cc4CN4CCCC4)ncnc32)CC1
• InChI: InChI=1S/C28H35N9O3/c1-28(2,3)40-27(38)35-12-8-21(9-13-35)37-25-23(15-32-37)26(31-18-30-25)39-24-7-6-22(36-19-29-17-33-36)14-20(24)16-34-10-4-5-11-34/h6-7,14-15,17-19,21H,4-5,8-13,16H2,1-3H3
• InChIKey: SFMTYIAJQZZIIM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 116.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 53258130) is tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(-n5cncn5)cc4CN4CCCC4)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is SFMTYIAJQZZIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-28(2,3)40-27(38)35-12-8-21(9-13-35)37-25-23(15-32-37)26(31-18-30-25)39-24-7-6-22(36-19-29-17-33-36)14-20(24)16-34-10-4-5-11-34/h6-7,14-15,17-19,21H,4-5,8-13,16H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 545.65 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53258130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).