2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H32F3N7O2 — CID 24823738

IUPAC2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C32H32F3N7O2/c1-20-7-12-27(40-29(43)22-5-4-6-23(17-22)32(33,34)35)21(2)28(20)30(44)38-25-18-36-31(37-19-25)39-24-8-10-26(11-9-24)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,44)(H,40,43)(H,36,37,39)
InChIKeyAERKVHQMODYBFE-UHFFFAOYSA-N
MW603.65 g/mol
LogP6.11
Rot. Bonds7

About 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24823738) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24823738
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C32H32F3N7O2/c1-20-7-12-27(40-29(43)22-5-4-6-23(17-22)32(33,34)35)21(2)28(20)30(44)38-25-18-36-31(37-19-25)39-24-8-10-26(11-9-24)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,44)(H,40,43)(H,36,37,39)
InChIKeyAERKVHQMODYBFE-UHFFFAOYSA-N
XLogP6.11
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24823738) is 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.
What is the InChIKey of 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is AERKVHQMODYBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-20-7-12-27(40-29(43)22-5-4-6-23(17-22)32(33,34)35)21(2)28(20)30(44)38-25-18-36-31(37-19-25)39-24-8-10-26(11-9-24)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,44)(H,40,43)(H,36,37,39).
What are the key properties of 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 603.65 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24823738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).