4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C32H44F4N6O — CID 58325133

IUPAC4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2F)(C4)C3)CC1
InChIInChI=1S/C32H44F4N6O/c1-42(2)25-9-7-20(8-10-25)16-37-28-23-11-21-12-24(28)15-31(13-21,14-23)19-40-29-26(33)18-39-30(41-29)38-17-22-5-3-4-6-27(22)43-32(34,35)36/h3-6,18,20-21,23-25,28,37H,7-17,19H2,1-2H3,(H2,38,39,40,41)/t20?,21?,23-,24+,25?,28?,31?
InChIKeyAHEWWSGQTLTTPD-RIAYCSJWSA-N
MW604.74 g/mol
LogP6.44
Rot. Bonds11

About 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 58325133) has the molecular formula C32H44F4N6O and a molecular weight of 604.74 g/mol. Its IUPAC name is 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID58325133
Molecular FormulaC32H44F4N6O
Molecular Weight604.74 g/mol
Exact Mass604.35
IUPAC Name4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2F)(C4)C3)CC1
InChIInChI=1S/C32H44F4N6O/c1-42(2)25-9-7-20(8-10-25)16-37-28-23-11-21-12-24(28)15-31(13-21,14-23)19-40-29-26(33)18-39-30(41-29)38-17-22-5-3-4-6-27(22)43-32(34,35)36/h3-6,18,20-21,23-25,28,37H,7-17,19H2,1-2H3,(H2,38,39,40,41)/t20?,21?,23-,24+,25?,28?,31?
InChIKeyAHEWWSGQTLTTPD-RIAYCSJWSA-N
XLogP6.44
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

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
2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
CID 58324828
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
CID 58324833
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
CID 58325124
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324771
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
CID 58324726
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
CID 143949226
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
CID 143949309
4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 46182011
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325207
4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324864

Frequently Asked Questions

What is the IUPAC name of 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 58325133) is 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CN(C)C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2F)(C4)C3)CC1.
What is the InChIKey of 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AHEWWSGQTLTTPD-RIAYCSJWSA-N. The full InChI is InChI=1S/C32H44F4N6O/c1-42(2)25-9-7-20(8-10-25)16-37-28-23-11-21-12-24(28)15-31(13-21,14-23)19-40-29-26(33)18-39-30(41-29)38-17-22-5-3-4-6-27(22)43-32(34,35)36/h3-6,18,20-21,23-25,28,37H,7-17,19H2,1-2H3,(H2,38,39,40,41)/t20?,21?,23-,24+,25?,28?,31?.
What are the key properties of 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 604.74 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58325133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).