N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine

C23H21F3N6O — CID 5006474

IUPACN-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
SMILESCc1nc(NCCCn2ccnc2)cc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H21F3N6O/c1-16-30-21(12-22(31-16)29-7-2-9-32-10-8-27-15-32)19-11-18(13-28-14-19)17-3-5-20(6-4-17)33-23(24,25)26/h3-6,8,10-15H,2,7,9H2,1H3,(H,29,30,31)
InChIKeyTYFALWPJQMDUBT-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.11
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine

N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine (PubChem CID 5006474) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
PubChem CID5006474
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
SMILESCc1nc(NCCCn2ccnc2)cc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H21F3N6O/c1-16-30-21(12-22(31-16)29-7-2-9-32-10-8-27-15-32)19-11-18(13-28-14-19)17-3-5-20(6-4-17)33-23(24,25)26/h3-6,8,10-15H,2,7,9H2,1H3,(H,29,30,31)
InChIKeyTYFALWPJQMDUBT-UHFFFAOYSA-N
XLogP5.11
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine 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

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
Lirafugratinib
CID 155309155
6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
3-(6-Methoxypyridin-2-yl)-7-phenylimidazo[1,2-a]pyridine
CID 5329342
1-[2-(4-{3-phenyl-3H-imidazo[4,5-b]pyridin-6-yl}phenoxy)ethyl]piperidine
CID 5329413
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine (CID 5006474) is N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine is Cc1nc(NCCCn2ccnc2)cc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is TYFALWPJQMDUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-16-30-21(12-22(31-16)29-7-2-9-32-10-8-27-15-32)19-11-18(13-28-14-19)17-3-5-20(6-4-17)33-23(24,25)26/h3-6,8,10-15H,2,7,9H2,1H3,(H,29,30,31).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine?
N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 454.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 5006474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).