4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

C23H27F3N6 — CID 70909714

IUPAC4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC1C[C@H]2CCC[C@@H](C1)C2N
InChIInChI=1S/C23H27F3N6/c24-23(25,26)19-7-2-1-4-17(19)12-30-22-31-13-18(10-27)21(32-22)29-11-14-8-15-5-3-6-16(9-14)20(15)28/h1-2,4,7,13-16,20H,3,5-6,8-9,11-12,28H2,(H2,29,30,31,32)/t14?,15-,16+,20?
InChIKeySEVCGOKVSZCKBR-QKSYQBNISA-N
MW444.51 g/mol
LogP4.54
Rot. Bonds6

About 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 70909714) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID70909714
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC1C[C@H]2CCC[C@@H](C1)C2N
InChIInChI=1S/C23H27F3N6/c24-23(25,26)19-7-2-1-4-17(19)12-30-22-31-13-18(10-27)21(32-22)29-11-14-8-15-5-3-6-16(9-14)20(15)28/h1-2,4,7,13-16,20H,3,5-6,8-9,11-12,28H2,(H2,29,30,31,32)/t14?,15-,16+,20?
InChIKeySEVCGOKVSZCKBR-QKSYQBNISA-N
XLogP4.54
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 87791813
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 177309565
4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 25167442
tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
CID 58324752
butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
CID 143949273
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
5-amino-2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 62880770
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324771
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-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 70909714) is 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC1C[C@H]2CCC[C@@H](C1)C2N.
What is the InChIKey of 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is SEVCGOKVSZCKBR-QKSYQBNISA-N. The full InChI is InChI=1S/C23H27F3N6/c24-23(25,26)19-7-2-1-4-17(19)12-30-22-31-13-18(10-27)21(32-22)29-11-14-8-15-5-3-6-16(9-14)20(15)28/h1-2,4,7,13-16,20H,3,5-6,8-9,11-12,28H2,(H2,29,30,31,32)/t14?,15-,16+,20?.
What are the key properties of 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 444.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70909714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).