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

C28H35FN6O2 — CID 58324843

IUPACtert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4F)ncc1C#N)(C3)C2
InChIInChI=1S/C28H35FN6O2/c1-27(2,3)37-26(36)34-23-19-8-17-9-20(23)12-28(10-17,11-19)16-33-24-21(13-30)15-32-25(35-24)31-14-18-6-4-5-7-22(18)29/h4-7,15,17,19-20,23H,8-12,14,16H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t17?,19-,20+,23?,28?
InChIKeyPBAPEYJVKJNCSD-HWEPZWTDSA-N
MW506.63 g/mol
LogP5.23
Rot. Bonds7

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

tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58324843) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58324843
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Nametert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4F)ncc1C#N)(C3)C2
InChIInChI=1S/C28H35FN6O2/c1-27(2,3)37-26(36)34-23-19-8-17-9-20(23)12-28(10-17,11-19)16-33-24-21(13-30)15-32-25(35-24)31-14-18-6-4-5-7-22(18)29/h4-7,15,17,19-20,23H,8-12,14,16H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t17?,19-,20+,23?,28?
InChIKeyPBAPEYJVKJNCSD-HWEPZWTDSA-N
XLogP5.23
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58324843) is tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)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-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4F)ncc1C#N)(C3)C2.
What is the InChIKey of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is PBAPEYJVKJNCSD-HWEPZWTDSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-27(2,3)37-26(36)34-23-19-8-17-9-20(23)12-28(10-17,11-19)16-33-24-21(13-30)15-32-25(35-24)31-14-18-6-4-5-7-22(18)29/h4-7,15,17,19-20,23H,8-12,14,16H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t17?,19-,20+,23?,28?.
What are the key properties of tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 5.23, 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-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58324843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).