tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C30H40N6O4 — CID 58325269

About tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325269) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
• PubChem CID: 58325269
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4C(O)CO)ncc1C#N)(C3)C2
• InChI: InChI=1S/C30H40N6O4/c1-29(2,3)40-28(39)35-25-20-8-18-9-21(25)12-30(10-18,11-20)17-34-26-22(13-31)15-33-27(36-26)32-14-19-6-4-5-7-23(19)24(38)16-37/h4-7,15,18,20-21,24-25,37-38H,8-12,14,16-17H2,1-3H3,(H,35,39)(H2,32,33,34,36)/t18?,20-,21+,24?,25?,30?
• InChIKey: QJVOAZOEHIEAGJ-VQLFAQOGSA-N
• XLogP: 4.12
• TPSA: 152.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325269) is tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4C(O)CO)ncc1C#N)(C3)C2.

What is the InChIKey of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?

The InChIKey is QJVOAZOEHIEAGJ-VQLFAQOGSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-29(2,3)40-28(39)35-25-20-8-18-9-21(25)12-30(10-18,11-20)17-34-26-22(13-31)15-33-27(36-26)32-14-19-6-4-5-7-23(19)24(38)16-37/h4-7,15,18,20-21,24-25,37-38H,8-12,14,16-17H2,1-3H3,(H,35,39)(H2,32,33,34,36)/t18?,20-,21+,24?,25?,30?.

What are the key properties of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?

tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 548.69 g/mol, XLogP of 4.12, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).