tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate

C30H33F2N7O2 — CID 58617462

About tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate (PubChem CID 58617462) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate
• PubChem CID: 58617462
• Molecular Formula: C30H33F2N7O2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate
• SMILES: C[C@@H](Cc1cccc(CNC(=O)OC(C)(C)C)c1)Nc1nccc(N(C)c2ccnc(-c3ccc(F)cc3F)n2)n1
• InChI: InChI=1S/C30H33F2N7O2/c1-19(15-20-7-6-8-21(16-20)18-35-29(40)41-30(2,3)4)36-28-34-14-12-26(38-28)39(5)25-11-13-33-27(37-25)23-10-9-22(31)17-24(23)32/h6-14,16-17,19H,15,18H2,1-5H3,(H,35,40)(H,34,36,38)/t19-/m0/s1
• InChIKey: PCLDWARCKTYDGW-IBGZPJMESA-N
• XLogP: 6.05
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate (CID 58617462) is tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate is C[C@@H](Cc1cccc(CNC(=O)OC(C)(C)C)c1)Nc1nccc(N(C)c2ccnc(-c3ccc(F)cc3F)n2)n1.

What is the InChIKey of tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate?

The InChIKey is PCLDWARCKTYDGW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-19(15-20-7-6-8-21(16-20)18-35-29(40)41-30(2,3)4)36-28-34-14-12-26(38-28)39(5)25-11-13-33-27(37-25)23-10-9-22(31)17-24(23)32/h6-14,16-17,19H,15,18H2,1-5H3,(H,35,40)(H,34,36,38)/t19-/m0/s1.

What are the key properties of tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate has a molecular weight of 561.64 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58617462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).