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

C31H33F3N6O — CID 58325191

IUPAC4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCc1ccccc1)[C@@H](C3)C2
InChIInChI=1S/C31H33F3N6O/c32-31(33,34)41-26-9-5-4-8-22(26)17-37-29-38-18-25(15-35)28(40-29)39-19-30-12-21-10-23(13-30)27(24(11-21)14-30)36-16-20-6-2-1-3-7-20/h1-9,18,21,23-24,27,36H,10-14,16-17,19H2,(H2,37,38,39,40)/t21?,23-,24+,27?,30?
InChIKeyHLJTTXSESWJRFU-OOBBBTQZSA-N
MW562.64 g/mol
LogP6.26
Rot. Bonds10

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

4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325191) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325191
Molecular FormulaC31H33F3N6O
Molecular Weight562.64 g/mol
Exact Mass562.27
IUPAC Name4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCc1ccccc1)[C@@H](C3)C2
InChIInChI=1S/C31H33F3N6O/c32-31(33,34)41-26-9-5-4-8-22(26)17-37-29-38-18-25(15-35)28(40-29)39-19-30-12-21-10-23(13-30)27(24(11-21)14-30)36-16-20-6-2-1-3-7-20/h1-9,18,21,23-24,27,36H,10-14,16-17,19H2,(H2,37,38,39,40)/t21?,23-,24+,27?,30?
InChIKeyHLJTTXSESWJRFU-OOBBBTQZSA-N
XLogP6.26
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58325191) is 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCc1ccccc1)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is HLJTTXSESWJRFU-OOBBBTQZSA-N. The full InChI is InChI=1S/C31H33F3N6O/c32-31(33,34)41-26-9-5-4-8-22(26)17-37-29-38-18-25(15-35)28(40-29)39-19-30-12-21-10-23(13-30)27(24(11-21)14-30)36-16-20-6-2-1-3-7-20/h1-9,18,21,23-24,27,36H,10-14,16-17,19H2,(H2,37,38,39,40)/t21?,23-,24+,27?,30?.
What are the key properties of 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 562.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).