N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine

C21H19F2N7 — CID 117078734

IUPACN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)nc(F)c4)n3)cc2)n1
InChIInChI=1S/C21H19F2N7/c1-21(2,3)19-25-12-30(29-19)15-6-4-14(5-7-15)26-20-24-9-8-16(27-20)13-10-17(22)28-18(23)11-13/h4-12H,1-3H3,(H,24,26,27)
InChIKeyGULCXHISSSYCSG-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.44
Rot. Bonds4

About N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine (PubChem CID 117078734) has the molecular formula C21H19F2N7 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
PubChem CID117078734
Molecular FormulaC21H19F2N7
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)nc(F)c4)n3)cc2)n1
InChIInChI=1S/C21H19F2N7/c1-21(2,3)19-25-12-30(29-19)15-6-4-14(5-7-15)26-20-24-9-8-16(27-20)13-10-17(22)28-18(23)11-13/h4-12H,1-3H3,(H,24,26,27)
InChIKeyGULCXHISSSYCSG-UHFFFAOYSA-N
XLogP4.44
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-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-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 117078792
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
CID 117078708
4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078200
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 59588104
4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077925
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 117075236
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078067
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
CID 117074608

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine (CID 117078734) is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)nc(F)c4)n3)cc2)n1.
What is the InChIKey of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine?
The InChIKey is GULCXHISSSYCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7/c1-21(2,3)19-25-12-30(29-19)15-6-4-14(5-7-15)26-20-24-9-8-16(27-20)13-10-17(22)28-18(23)11-13/h4-12H,1-3H3,(H,24,26,27).
What are the key properties of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine?
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine has a molecular weight of 407.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 117078734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).