tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C28H33F3N6O2 — CID 58324759

IUPACtert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4c(F)ccc(F)c4F)ncc1C#N)(C3)C2
InChIInChI=1S/C28H33F3N6O2/c1-27(2,3)39-26(38)36-23-16-6-15-7-17(23)10-28(8-15,9-16)14-35-24-18(11-32)12-33-25(37-24)34-13-19-20(29)4-5-21(30)22(19)31/h4-5,12,15-17,23H,6-10,13-14H2,1-3H3,(H,36,38)(H2,33,34,35,37)/t15?,16-,17+,23?,28?
InChIKeyNXVAQBKBOVLGRR-RKRTZCNPSA-N
MW542.61 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58324759) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58324759
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC Nametert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4c(F)ccc(F)c4F)ncc1C#N)(C3)C2
InChIInChI=1S/C28H33F3N6O2/c1-27(2,3)39-26(38)36-23-16-6-15-7-17(23)10-28(8-15,9-16)14-35-24-18(11-32)12-33-25(37-24)34-13-19-20(29)4-5-21(30)22(19)31/h4-5,12,15-17,23H,6-10,13-14H2,1-3H3,(H,36,38)(H2,33,34,35,37)/t15?,16-,17+,23?,28?
InChIKeyNXVAQBKBOVLGRR-RKRTZCNPSA-N
XLogP5.51
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58324759) is tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4c(F)ccc(F)c4F)ncc1C#N)(C3)C2.
What is the InChIKey of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is NXVAQBKBOVLGRR-RKRTZCNPSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-27(2,3)39-26(38)36-23-16-6-15-7-17(23)10-28(8-15,9-16)14-35-24-18(11-32)12-33-25(37-24)34-13-19-20(29)4-5-21(30)22(19)31/h4-5,12,15-17,23H,6-10,13-14H2,1-3H3,(H,36,38)(H2,33,34,35,37)/t15?,16-,17+,23?,28?.
What are the key properties of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 542.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58324759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).