4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C28H35F3N6O2 — CID 58325082

IUPAC4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(CO)N(C)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C28H35F3N6O2/c1-17(15-38)37(2)24-20-7-18-8-21(24)11-27(9-18,10-20)16-35-25-22(12-32)14-34-26(36-25)33-13-19-5-3-4-6-23(19)39-28(29,30)31/h3-6,14,17-18,20-21,24,38H,7-11,13,15-16H2,1-2H3,(H2,33,34,35,36)/t17?,18?,20-,21+,24?,27?
InChIKeyMJCLKQNDCHVXDF-BXNVUECCSA-N
MW544.62 g/mol
LogP4.78
Rot. Bonds10

About 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325082) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325082
Molecular FormulaC28H35F3N6O2
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC Name4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(CO)N(C)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C28H35F3N6O2/c1-17(15-38)37(2)24-20-7-18-8-21(24)11-27(9-18,10-20)16-35-25-22(12-32)14-34-26(36-25)33-13-19-5-3-4-6-23(19)39-28(29,30)31/h3-6,14,17-18,20-21,24,38H,7-11,13,15-16H2,1-2H3,(H2,33,34,35,36)/t17?,18?,20-,21+,24?,27?
InChIKeyMJCLKQNDCHVXDF-BXNVUECCSA-N
XLogP4.78
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58325082) is 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CC(CO)N(C)C1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is MJCLKQNDCHVXDF-BXNVUECCSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-17(15-38)37(2)24-20-7-18-8-21(24)11-27(9-18,10-20)16-35-25-22(12-32)14-34-26(36-25)33-13-19-5-3-4-6-23(19)39-28(29,30)31/h3-6,14,17-18,20-21,24,38H,7-11,13,15-16H2,1-2H3,(H2,33,34,35,36)/t17?,18?,20-,21+,24?,27?.
What are the key properties of 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 544.62 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[1-hydroxypropan-2-yl(methyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).