4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C32H39F3N6O2 — CID 143949204

IUPAC4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILES[H]/N=C(\CC1CCC(O)CC1)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C32H39F3N6O2/c33-32(34,35)43-27-4-2-1-3-21(27)16-38-30-39-17-24(15-36)29(41-30)40-18-31-12-20-9-22(13-31)28(23(10-20)14-31)26(37)11-19-5-7-25(42)8-6-19/h1-4,17,19-20,22-23,25,28,37,42H,5-14,16,18H2,(H2,38,39,40,41)/b37-26+/t19?,20?,22-,23+,25?,28?,31?
InChIKeyDGEXNZDUTYCONT-ZASUVEFYSA-N
MW596.70 g/mol
LogP6.67
Rot. Bonds10

About 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949204) has the molecular formula C32H39F3N6O2 and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID143949204
Molecular FormulaC32H39F3N6O2
Molecular Weight596.70 g/mol
Exact Mass596.31
IUPAC Name4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILES[H]/N=C(\CC1CCC(O)CC1)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C32H39F3N6O2/c33-32(34,35)43-27-4-2-1-3-21(27)16-38-30-39-17-24(15-36)29(41-30)40-18-31-12-20-9-22(13-31)28(23(10-20)14-31)26(37)11-19-5-7-25(42)8-6-19/h1-4,17,19-20,22-23,25,28,37,42H,5-14,16,18H2,(H2,38,39,40,41)/b37-26+/t19?,20?,22-,23+,25?,28?,31?
InChIKeyDGEXNZDUTYCONT-ZASUVEFYSA-N
XLogP6.67
TPSA126.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S,5R)-4-(2-hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325285
4-[[4-(2-Hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 75164988
4-[[4-[(4-Hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760724
4-[[4-(Oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760640
4-[[4-[(4-Aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760656
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760742
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760857
4-[[4-(Propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76761020
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324717
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324719
2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide
CID 58325139
2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid
CID 58325197

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 143949204) is 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is [H]/N=C(\CC1CCC(O)CC1)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is DGEXNZDUTYCONT-ZASUVEFYSA-N. The full InChI is InChI=1S/C32H39F3N6O2/c33-32(34,35)43-27-4-2-1-3-21(27)16-38-30-39-17-24(15-36)29(41-30)40-18-31-12-20-9-22(13-31)28(23(10-20)14-31)26(37)11-19-5-7-25(42)8-6-19/h1-4,17,19-20,22-23,25,28,37,42H,5-14,16,18H2,(H2,38,39,40,41)/b37-26+/t19?,20?,22-,23+,25?,28?,31?.
What are the key properties of 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 596.70 g/mol, XLogP of 6.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-[2-(4-hydroxycyclohexyl)ethanimidoyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).