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

C29H39N7O2S — CID 143949276

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

tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate (PubChem CID 143949276) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
• PubChem CID: 143949276
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
• SMILES: CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(CNC(=O)OC(C)(C)C)[C@@H](C4)C3)n1
• InChI: InChI=1S/C29H39N7O2S/c1-28(2,3)38-27(37)34-16-23-20-8-18-9-21(23)12-29(10-18,11-20)17-35-24-22(13-30)15-33-26(36-24)32-14-19-6-5-7-31-25(19)39-4/h5-7,15,18,20-21,23H,8-12,14,16-17H2,1-4H3,(H,34,37)(H2,32,33,35,36)/t18?,20-,21+,23?,29?
• InChIKey: NWFORJSNTUJDLI-BLZGSAKOSA-N
• XLogP: 5.46
• TPSA: 124.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate (CID 143949276) is tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate is CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(CNC(=O)OC(C)(C)C)[C@@H](C4)C3)n1.

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

The InChIKey is NWFORJSNTUJDLI-BLZGSAKOSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-28(2,3)38-27(37)34-16-23-20-8-18-9-21(23)12-29(10-18,11-20)17-35-24-22(13-30)15-33-26(36-24)32-14-19-6-5-7-31-25(19)39-4/h5-7,15,18,20-21,23H,8-12,14,16-17H2,1-4H3,(H,34,37)(H2,32,33,35,36)/t18?,20-,21+,23?,29?.

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

tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate has a molecular weight of 549.75 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate is sourced from PubChem (CID 143949276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).