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

C30H27ClF3N7O2 — CID 59381864

IUPAC2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C30H27ClF3N7O2/c1-40-11-13-41(14-12-40)24-8-5-21(6-9-24)39-29-35-17-23(18-36-29)38-28(43)25-16-22(7-10-26(25)31)37-27(42)19-3-2-4-20(15-19)30(32,33)34/h2-10,15-18H,11-14H2,1H3,(H,37,42)(H,38,43)(H,35,36,39)
InChIKeyYJDASYVBBMSVBW-UHFFFAOYSA-N
MW610.04 g/mol
LogP6.15
Rot. Bonds7

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

2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 59381864) has the molecular formula C30H27ClF3N7O2 and a molecular weight of 610.04 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID59381864
Molecular FormulaC30H27ClF3N7O2
Molecular Weight610.04 g/mol
Exact Mass609.19
IUPAC Name2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C30H27ClF3N7O2/c1-40-11-13-41(14-12-40)24-8-5-21(6-9-24)39-29-35-17-23(18-36-29)38-28(43)25-16-22(7-10-26(25)31)37-27(42)19-3-2-4-20(15-19)30(32,33)34/h2-10,15-18H,11-14H2,1H3,(H,37,42)(H,38,43)(H,35,36,39)
InChIKeyYJDASYVBBMSVBW-UHFFFAOYSA-N
XLogP6.15
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.04
LogP ≤ 56.15
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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Related Compounds

CID 44139710
CID 44139710
CID 16116847
CID 16116847
CID 16118191
CID 16118191
CID 16118193
CID 16118193
CID 16118737
CID 16118737
CID 24823586
CID 24823586
CID 24823590
CID 24823590
CID 15950748
CID 15950748
CID 16116849
CID 16116849
CID 16118739
CID 16118739
CID 24823738
CID 24823738
CID 24824046
CID 24824046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 59381864) is 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1.
What is the InChIKey of 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is YJDASYVBBMSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2/c1-40-11-13-41(14-12-40)24-8-5-21(6-9-24)39-29-35-17-23(18-36-29)38-28(43)25-16-22(7-10-26(25)31)37-27(42)19-3-2-4-20(15-19)30(32,33)34/h2-10,15-18H,11-14H2,1H3,(H,37,42)(H,38,43)(H,35,36,39).
What are the key properties of 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 610.04 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59381864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).