4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C29H35F3N6O — CID 46182011

IUPAC4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@@H](C1)C(N1CCCCC1)[C@@H](C3)C2
InChIInChI=1S/C29H35F3N6O/c30-29(31,32)39-24-7-3-2-6-20(24)16-34-27-35-17-23(15-33)26(37-27)36-18-28-12-19-10-21(13-28)25(22(11-19)14-28)38-8-4-1-5-9-38/h2-3,6-7,17,19,21-22,25H,1,4-5,8-14,16,18H2,(H2,34,35,36,37)/t19?,21-,22-,25?,28?/m0/s1
InChIKeyWOVBUTXYKWCYCO-MKBUJLQVSA-N
MW540.63 g/mol
LogP5.95
Rot. Bonds8

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

4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 46182011) has the molecular formula C29H35F3N6O and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID46182011
Molecular FormulaC29H35F3N6O
Molecular Weight540.63 g/mol
Exact Mass540.28
IUPAC Name4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@@H](C1)C(N1CCCCC1)[C@@H](C3)C2
InChIInChI=1S/C29H35F3N6O/c30-29(31,32)39-24-7-3-2-6-20(24)16-34-27-35-17-23(15-33)26(37-27)36-18-28-12-19-10-21(13-28)25(22(11-19)14-28)38-8-4-1-5-9-38/h2-3,6-7,17,19,21-22,25H,1,4-5,8-14,16,18H2,(H2,34,35,36,37)/t19?,21-,22-,25?,28?/m0/s1
InChIKeyWOVBUTXYKWCYCO-MKBUJLQVSA-N
XLogP5.95
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324864
1-[(1R,3S)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]pyrrolidine-2-carboxylic acid
CID 67182783
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
CID 143949226
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
benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58325140
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
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
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760966

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 46182011) is 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@@H](C1)C(N1CCCCC1)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is WOVBUTXYKWCYCO-MKBUJLQVSA-N. The full InChI is InChI=1S/C29H35F3N6O/c30-29(31,32)39-24-7-3-2-6-20(24)16-34-27-35-17-23(15-33)26(37-27)36-18-28-12-19-10-21(13-28)25(22(11-19)14-28)38-8-4-1-5-9-38/h2-3,6-7,17,19,21-22,25H,1,4-5,8-14,16,18H2,(H2,34,35,36,37)/t19?,21-,22-,25?,28?/m0/s1.
What are the key properties of 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 540.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 46182011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).