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

C31H34F3N7O — CID 143949061

IUPAC4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(CNCc1cccnc1)[C@@H](C3)C2
InChIInChI=1S/C31H34F3N7O/c32-31(33,34)42-27-6-2-1-5-22(27)16-38-29-39-17-25(13-35)28(41-29)40-19-30-10-21-8-23(11-30)26(24(9-21)12-30)18-37-15-20-4-3-7-36-14-20/h1-7,14,17,21,23-24,26,37H,8-12,15-16,18-19H2,(H2,38,39,40,41)/t21?,23-,24+,26?,30?
InChIKeyIUXVOCZHGGGGLG-CYFDMBGOSA-N
MW577.66 g/mol
LogP5.90
Rot. Bonds11

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

4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949061) has the molecular formula C31H34F3N7O and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID143949061
Molecular FormulaC31H34F3N7O
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(CNCc1cccnc1)[C@@H](C3)C2
InChIInChI=1S/C31H34F3N7O/c32-31(33,34)42-27-6-2-1-5-22(27)16-38-29-39-17-25(13-35)28(41-29)40-19-30-10-21-8-23(11-30)26(24(9-21)12-30)18-37-15-20-4-3-7-36-14-20/h1-7,14,17,21,23-24,26,37H,8-12,15-16,18-19H2,(H2,38,39,40,41)/t21?,23-,24+,26?,30?
InChIKeyIUXVOCZHGGGGLG-CYFDMBGOSA-N
XLogP5.90
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(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
4-[[4-(Cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760769

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 143949061) is 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(CNCc1cccnc1)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is IUXVOCZHGGGGLG-CYFDMBGOSA-N. The full InChI is InChI=1S/C31H34F3N7O/c32-31(33,34)42-27-6-2-1-5-22(27)16-38-29-39-17-25(13-35)28(41-29)40-19-30-10-21-8-23(11-30)26(24(9-21)12-30)18-37-15-20-4-3-7-36-14-20/h1-7,14,17,21,23-24,26,37H,8-12,15-16,18-19H2,(H2,38,39,40,41)/t21?,23-,24+,26?,30?.
What are the key properties of 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 577.66 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[(pyridin-3-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).