4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

C24H24F3N7 — CID 169085545

IUPAC4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4ccc5c(c4)ncn5C)n3)cc2)CC1
InChIInChI=1S/C24H24F3N7/c1-32-9-11-34(12-10-32)18-6-4-17(5-7-18)30-23-28-14-19(24(25,26)27)22(31-23)16-3-8-21-20(13-16)29-15-33(21)2/h3-8,13-15H,9-12H2,1-2H3,(H,28,30,31)
InChIKeyDQXMMUJBDAXQCU-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.54
Rot. Bonds4

About 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 169085545) has the molecular formula C24H24F3N7 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID169085545
Molecular FormulaC24H24F3N7
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4ccc5c(c4)ncn5C)n3)cc2)CC1
InChIInChI=1S/C24H24F3N7/c1-32-9-11-34(12-10-32)18-6-4-17(5-7-18)30-23-28-14-19(24(25,26)27)22(31-23)16-3-8-21-20(13-16)29-15-33(21)2/h3-8,13-15H,9-12H2,1-2H3,(H,28,30,31)
InChIKeyDQXMMUJBDAXQCU-UHFFFAOYSA-N
XLogP4.54
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
5-fluoro-4-imidazol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383489
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperidin-1-yl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
CID 142742906
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethyl)quinolin-2-amine
CID 171779420
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
CID 67408968
N'-[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-N-[4-(trifluoromethyl)phenyl]ethanimidamide
CID 155058896
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711926
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 169085545) is 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4ccc5c(c4)ncn5C)n3)cc2)CC1.
What is the InChIKey of 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DQXMMUJBDAXQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7/c1-32-9-11-34(12-10-32)18-6-4-17(5-7-18)30-23-28-14-19(24(25,26)27)22(31-23)16-3-8-21-20(13-16)29-15-33(21)2/h3-8,13-15H,9-12H2,1-2H3,(H,28,30,31).
What are the key properties of 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 467.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylbenzimidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 169085545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).