tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C33H34N10O4 — CID 141451941

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 141451941) has the molecular formula C33H34N10O4 and a molecular weight of 634.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 141451941
• Molecular Formula: C33H34N10O4
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.28
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cccnc1C#N)c(=O)n2Cc1cccnc1C#N
• InChI: InChI=1S/C33H34N10O4/c1-5-6-16-41-27-28(39-30(41)40-15-9-12-24(21-40)38-31(45)47-33(2,3)4)42(19-22-10-7-13-36-25(22)17-34)32(46)43(29(27)44)20-23-11-8-14-37-26(23)18-35/h7-8,10-11,13-14,24H,9,12,15-16,19-21H2,1-4H3,(H,38,45)/t24-/m1/s1
• InChIKey: IZGSACUFGZFBPG-XMMPIXPASA-N
• XLogP: 2.51
• TPSA: 176.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 141451941) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cccnc1C#N)c(=O)n2Cc1cccnc1C#N.

What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is IZGSACUFGZFBPG-XMMPIXPASA-N. The full InChI is InChI=1S/C33H34N10O4/c1-5-6-16-41-27-28(39-30(41)40-15-9-12-24(21-40)38-31(45)47-33(2,3)4)42(19-22-10-7-13-36-25(22)17-34)32(46)43(29(27)44)20-23-11-8-14-37-26(23)18-35/h7-8,10-11,13-14,24H,9,12,15-16,19-21H2,1-4H3,(H,38,45)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 634.70 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1,3-bis[(2-cyano-3-pyridinyl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 141451941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).