N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C52H45F3N10 — CID 67602131

IUPACN-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1cccc(-c2cnc(N=C[C@@H]3Cc4ccccc4CN3)nc2-c2ccncc2)c1.FC(F)(F)c1cccc(-c2cnc(NC[C@@H]3Cc4ccccc4CN3)nc2-c2ccncc2)c1
InChIInChI=1S/C26H22F3N5.C26H23N5/c27-26(28,29)21-7-3-6-19(12-21)23-16-33-25(34-24(23)17-8-10-30-11-9-17)32-15-22-13-18-4-1-2-5-20(18)14-31-22;1-18-5-4-8-21(13-18)24-17-30-26(31-25(24)19-9-11-27-12-10-19)29-16-23-14-20-6-2-3-7-22(20)15-28-23/h1-12,16,22,31H,13-15H2,(H,32,33,34);2-13,16-17,23,28H,14-15H2,1H3/t22-;23-/m00/s1
InChIKeyZJFGJBQVIANWEE-WHJRGYMCSA-N
MW867.00 g/mol
LogP10.28
Rot. Bonds9

About N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 67602131) has the molecular formula C52H45F3N10 and a molecular weight of 867.00 g/mol. Its IUPAC name is N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID67602131
Molecular FormulaC52H45F3N10
Molecular Weight867.00 g/mol
Exact Mass866.38
IUPAC NameN-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1cccc(-c2cnc(N=C[C@@H]3Cc4ccccc4CN3)nc2-c2ccncc2)c1.FC(F)(F)c1cccc(-c2cnc(NC[C@@H]3Cc4ccccc4CN3)nc2-c2ccncc2)c1
InChIInChI=1S/C26H22F3N5.C26H23N5/c27-26(28,29)21-7-3-6-19(12-21)23-16-33-25(34-24(23)17-8-10-30-11-9-17)32-15-22-13-18-4-1-2-5-20(18)14-31-22;1-18-5-4-8-21(13-18)24-17-30-26(31-25(24)19-9-11-27-12-10-19)29-16-23-14-20-6-2-3-7-22(20)15-28-23/h1-12,16,22,31H,13-15H2,(H,32,33,34);2-13,16-17,23,28H,14-15H2,1H3/t22-;23-/m00/s1
InChIKeyZJFGJBQVIANWEE-WHJRGYMCSA-N
XLogP10.28
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 510.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 67602131) is N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is Cc1cccc(-c2cnc(N=C[C@@H]3Cc4ccccc4CN3)nc2-c2ccncc2)c1.FC(F)(F)c1cccc(-c2cnc(NC[C@@H]3Cc4ccccc4CN3)nc2-c2ccncc2)c1.
What is the InChIKey of N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is ZJFGJBQVIANWEE-WHJRGYMCSA-N. The full InChI is InChI=1S/C26H22F3N5.C26H23N5/c27-26(28,29)21-7-3-6-19(12-21)23-16-33-25(34-24(23)17-8-10-30-11-9-17)32-15-22-13-18-4-1-2-5-20(18)14-31-22;1-18-5-4-8-21(13-18)24-17-30-26(31-25(24)19-9-11-27-12-10-19)29-16-23-14-20-6-2-3-7-22(20)15-28-23/h1-12,16,22,31H,13-15H2,(H,32,33,34);2-13,16-17,23,28H,14-15H2,1H3/t22-;23-/m00/s1.
What are the key properties of N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 867.00 g/mol, XLogP of 10.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanimine;4-pyridin-4-yl-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 67602131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).