3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H31F3N6O — CID 51037611

IUPAC3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(NC2CC2)nc1
InChIInChI=1S/C30H31F3N6O/c1-20-3-5-23(15-22(20)6-4-21-17-34-29(35-18-21)37-25-9-10-25)28(40)36-26-8-7-24(27(16-26)30(31,32)33)19-39-13-11-38(2)12-14-39/h3,5,7-8,15-18,25H,9-14,19H2,1-2H3,(H,36,40)(H,34,35,37)
InChIKeyIZPFISNXGGICOO-UHFFFAOYSA-N
MW548.61 g/mol
LogP4.78
Rot. Bonds6

About 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 51037611) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID51037611
Molecular FormulaC30H31F3N6O
Molecular Weight548.61 g/mol
Exact Mass548.25
IUPAC Name3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(NC2CC2)nc1
InChIInChI=1S/C30H31F3N6O/c1-20-3-5-23(15-22(20)6-4-21-17-34-29(35-18-21)37-25-9-10-25)28(40)36-26-8-7-24(27(16-26)30(31,32)33)19-39-13-11-38(2)12-14-39/h3,5,7-8,15-18,25H,9-14,19H2,1-2H3,(H,36,40)(H,34,35,37)
InChIKeyIZPFISNXGGICOO-UHFFFAOYSA-N
XLogP4.78
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 51037611) is 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(NC2CC2)nc1.
What is the InChIKey of 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IZPFISNXGGICOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O/c1-20-3-5-23(15-22(20)6-4-21-17-34-29(35-18-21)37-25-9-10-25)28(40)36-26-8-7-24(27(16-26)30(31,32)33)19-39-13-11-38(2)12-14-39/h3,5,7-8,15-18,25H,9-14,19H2,1-2H3,(H,36,40)(H,34,35,37).
What are the key properties of 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51037611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).