N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

C35H43F3N10O2 — CID 89049145

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCCN1CCN(Cc2c(C)c(F)c(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)c(F)c2F)CC1
InChIInChI=1S/C35H43F3N10O2/c1-4-45-11-13-47(14-12-45)21-26-24(3)30(36)33(32(38)31(26)37)44-34(49)25-6-5-23(2)27(19-25)43-35-40-8-10-48(35)29-20-28(41-22-42-29)39-7-9-46-15-17-50-18-16-46/h5-6,8,10,19-20,22H,4,7,9,11-18,21H2,1-3H3,(H,40,43)(H,44,49)(H,39,41,42)
InChIKeyFCBWUXBGVWUBLV-UHFFFAOYSA-N
MW692.79 g/mol
LogP4.57
Rot. Bonds12

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 89049145) has the molecular formula C35H43F3N10O2 and a molecular weight of 692.79 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID89049145
Molecular FormulaC35H43F3N10O2
Molecular Weight692.79 g/mol
Exact Mass692.35
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCCN1CCN(Cc2c(C)c(F)c(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)c(F)c2F)CC1
InChIInChI=1S/C35H43F3N10O2/c1-4-45-11-13-47(14-12-45)21-26-24(3)30(36)33(32(38)31(26)37)44-34(49)25-6-5-23(2)27(19-25)43-35-40-8-10-48(35)29-20-28(41-22-42-29)39-7-9-46-15-17-50-18-16-46/h5-6,8,10,19-20,22H,4,7,9,11-18,21H2,1-3H3,(H,40,43)(H,44,49)(H,39,41,42)
InChIKeyFCBWUXBGVWUBLV-UHFFFAOYSA-N
XLogP4.57
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 89049145) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is CCN1CCN(Cc2c(C)c(F)c(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)c(F)c2F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is FCBWUXBGVWUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N10O2/c1-4-45-11-13-47(14-12-45)21-26-24(3)30(36)33(32(38)31(26)37)44-34(49)25-6-5-23(2)27(19-25)43-35-40-8-10-48(35)29-20-28(41-22-42-29)39-7-9-46-15-17-50-18-16-46/h5-6,8,10,19-20,22H,4,7,9,11-18,21H2,1-3H3,(H,40,43)(H,44,49)(H,39,41,42).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide has a molecular weight of 692.79 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-2,3,6-trifluoro-5-methylphenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 89049145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).