4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide

C32H40F3N7O2 — CID 58325080

IUPAC4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(C(N)=O)CC1)[C@@H](C3)C2
InChIInChI=1S/C32H40F3N7O2/c33-32(34,35)44-26-4-2-1-3-22(26)16-39-30-40-17-25(14-36)29(42-30)41-18-31-11-20-9-23(12-31)27(24(10-20)13-31)38-15-19-5-7-21(8-6-19)28(37)43/h1-4,17,19-21,23-24,27,38H,5-13,15-16,18H2,(H2,37,43)(H2,39,40,41,42)/t19?,20?,21?,23-,24+,27?,31?
InChIKeyUFENKOXMNYIICQ-TVIQGYGCSA-N
MW611.71 g/mol
LogP5.35
Rot. Bonds11

About 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide

4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 58325080) has the molecular formula C32H40F3N7O2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID58325080
Molecular FormulaC32H40F3N7O2
Molecular Weight611.71 g/mol
Exact Mass611.32
IUPAC Name4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(C(N)=O)CC1)[C@@H](C3)C2
InChIInChI=1S/C32H40F3N7O2/c33-32(34,35)44-26-4-2-1-3-22(26)16-39-30-40-17-25(14-36)29(42-30)41-18-31-11-20-9-23(12-31)27(24(10-20)13-31)38-15-19-5-7-21(8-6-19)28(37)43/h1-4,17,19-21,23-24,27,38H,5-13,15-16,18H2,(H2,37,43)(H2,39,40,41,42)/t19?,20?,21?,23-,24+,27?,31?
InChIKeyUFENKOXMNYIICQ-TVIQGYGCSA-N
XLogP5.35
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide (CID 58325080) is 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(C(N)=O)CC1)[C@@H](C3)C2.
What is the InChIKey of 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is UFENKOXMNYIICQ-TVIQGYGCSA-N. The full InChI is InChI=1S/C32H40F3N7O2/c33-32(34,35)44-26-4-2-1-3-22(26)16-39-30-40-17-25(14-36)29(42-30)41-18-31-11-20-9-23(12-31)27(24(10-20)13-31)38-15-19-5-7-21(8-6-19)28(37)43/h1-4,17,19-21,23-24,27,38H,5-13,15-16,18H2,(H2,37,43)(H2,39,40,41,42)/t19?,20?,21?,23-,24+,27?,31?.
What are the key properties of 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 611.71 g/mol, XLogP of 5.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58325080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).