ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide

C33H38F3N9O — CID 143297633

IUPACethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
SMILESCC.CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N9O.C2H6/c1-3-41-12-14-42(15-13-41)18-22-6-7-23(17-25(22)31(32,33)34)39-29(44)21-5-4-20(2)26(16-21)40-30-36-10-11-43(30)28-24-8-9-35-27(24)37-19-38-28;1-2/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,36,40)(H,39,44)(H,35,37,38);1-2H3
InChIKeyRUSBSHLWCTYDBS-UHFFFAOYSA-N
MW633.72 g/mol
LogP6.63
Rot. Bonds8

About ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide (PubChem CID 143297633) has the molecular formula C33H38F3N9O and a molecular weight of 633.72 g/mol. Its IUPAC name is ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound Nameethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
PubChem CID143297633
Molecular FormulaC33H38F3N9O
Molecular Weight633.72 g/mol
Exact Mass633.32
IUPAC Nameethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
SMILESCC.CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N9O.C2H6/c1-3-41-12-14-42(15-13-41)18-22-6-7-23(17-25(22)31(32,33)34)39-29(44)21-5-4-20(2)26(16-21)40-30-36-10-11-43(30)28-24-8-9-35-27(24)37-19-38-28;1-2/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,36,40)(H,39,44)(H,35,37,38);1-2H3
InChIKeyRUSBSHLWCTYDBS-UHFFFAOYSA-N
XLogP6.63
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide with MolForge

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Related Compounds

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4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?
The IUPAC name of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide (CID 143297633) is ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide.
What is the SMILES notation for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?
The canonical SMILES for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide is CC.CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?
The InChIKey is RUSBSHLWCTYDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O.C2H6/c1-3-41-12-14-42(15-13-41)18-22-6-7-23(17-25(22)31(32,33)34)39-29(44)21-5-4-20(2)26(16-21)40-30-36-10-11-43(30)28-24-8-9-35-27(24)37-19-38-28;1-2/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,36,40)(H,39,44)(H,35,37,38);1-2H3.
What are the key properties of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide has a molecular weight of 633.72 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 143297633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).