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

C28H34F2N6O2 — CID 58325264

IUPACtert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccc(F)c(F)c4)ncc1C#N)(C3)C2
InChIInChI=1S/C28H34F2N6O2/c1-27(2,3)38-26(37)35-23-18-6-17-7-19(23)11-28(9-17,10-18)15-34-24-20(12-31)14-33-25(36-24)32-13-16-4-5-21(29)22(30)8-16/h4-5,8,14,17-19,23H,6-7,9-11,13,15H2,1-3H3,(H,35,37)(H2,32,33,34,36)/t17?,18-,19+,23?,28?
InChIKeyTZZDXOFEHACAPZ-KMHGRBIJSA-N
MW524.62 g/mol
LogP5.37
Rot. Bonds7

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

tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325264) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58325264
Molecular FormulaC28H34F2N6O2
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccc(F)c(F)c4)ncc1C#N)(C3)C2
InChIInChI=1S/C28H34F2N6O2/c1-27(2,3)38-26(37)35-23-18-6-17-7-19(23)11-28(9-17,10-18)15-34-24-20(12-31)14-33-25(36-24)32-13-16-4-5-21(29)22(30)8-16/h4-5,8,14,17-19,23H,6-7,9-11,13,15H2,1-3H3,(H,35,37)(H2,32,33,34,36)/t17?,18-,19+,23?,28?
InChIKeyTZZDXOFEHACAPZ-KMHGRBIJSA-N
XLogP5.37
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325264) is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccc(F)c(F)c4)ncc1C#N)(C3)C2.
What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is TZZDXOFEHACAPZ-KMHGRBIJSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-27(2,3)38-26(37)35-23-18-6-17-7-19(23)11-28(9-17,10-18)15-34-24-20(12-31)14-33-25(36-24)32-13-16-4-5-21(29)22(30)8-16/h4-5,8,14,17-19,23H,6-7,9-11,13,15H2,1-3H3,(H,35,37)(H2,32,33,34,36)/t17?,18-,19+,23?,28?.
What are the key properties of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).