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

C29H35F3N6O2 — CID 58325058

IUPACtert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4C(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C29H35F3N6O2/c1-27(2,3)40-26(39)37-23-19-8-17-9-20(23)12-28(10-17,11-19)16-36-24-21(13-33)15-35-25(38-24)34-14-18-6-4-5-7-22(18)29(30,31)32/h4-7,15,17,19-20,23H,8-12,14,16H2,1-3H3,(H,37,39)(H2,34,35,36,38)/t17?,19-,20+,23?,28?
InChIKeyFQOLIIBBWOQOEY-HWEPZWTDSA-N
MW556.63 g/mol
LogP6.11
Rot. Bonds7

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

tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325058) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58325058
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4C(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C29H35F3N6O2/c1-27(2,3)40-26(39)37-23-19-8-17-9-20(23)12-28(10-17,11-19)16-36-24-21(13-33)15-35-25(38-24)34-14-18-6-4-5-7-22(18)29(30,31)32/h4-7,15,17,19-20,23H,8-12,14,16H2,1-3H3,(H,37,39)(H2,34,35,36,38)/t17?,19-,20+,23?,28?
InChIKeyFQOLIIBBWOQOEY-HWEPZWTDSA-N
XLogP6.11
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.11
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-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325058) is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4C(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is FQOLIIBBWOQOEY-HWEPZWTDSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-27(2,3)40-26(39)37-23-19-8-17-9-20(23)12-28(10-17,11-19)16-36-24-21(13-33)15-35-25(38-24)34-14-18-6-4-5-7-22(18)29(30,31)32/h4-7,15,17,19-20,23H,8-12,14,16H2,1-3H3,(H,37,39)(H2,34,35,36,38)/t17?,19-,20+,23?,28?.
What are the key properties of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 556.63 g/mol, XLogP of 6.11, 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-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).