N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C34H40F3N9O3 — CID 11498469

IUPACN-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C34H40F3N9O3/c1-23-3-4-26(42-32(47)24-17-25(34(35,36)37)19-28(18-24)49-27-5-9-44(2)10-6-27)20-29(23)43-33-39-8-12-46(33)31-21-30(40-22-41-31)38-7-11-45-13-15-48-16-14-45/h3-4,8,12,17-22,27H,5-7,9-11,13-16H2,1-2H3,(H,39,43)(H,42,47)(H,38,40,41)
InChIKeyZNZIZUWKUBSOKH-UHFFFAOYSA-N
MW679.75 g/mol
LogP5.20
Rot. Bonds11

About N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 11498469) has the molecular formula C34H40F3N9O3 and a molecular weight of 679.75 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
PubChem CID11498469
Molecular FormulaC34H40F3N9O3
Molecular Weight679.75 g/mol
Exact Mass679.32
IUPAC NameN-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C34H40F3N9O3/c1-23-3-4-26(42-32(47)24-17-25(34(35,36)37)19-28(18-24)49-27-5-9-44(2)10-6-27)20-29(23)43-33-39-8-12-46(33)31-21-30(40-22-41-31)38-7-11-45-13-15-48-16-14-45/h3-4,8,12,17-22,27H,5-7,9-11,13-16H2,1-2H3,(H,39,43)(H,42,47)(H,38,40,41)
InChIKeyZNZIZUWKUBSOKH-UHFFFAOYSA-N
XLogP5.20
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 11498469) is N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is ZNZIZUWKUBSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N9O3/c1-23-3-4-26(42-32(47)24-17-25(34(35,36)37)19-28(18-24)49-27-5-9-44(2)10-6-27)20-29(23)43-33-39-8-12-46(33)31-21-30(40-22-41-31)38-7-11-45-13-15-48-16-14-45/h3-4,8,12,17-22,27H,5-7,9-11,13-16H2,1-2H3,(H,39,43)(H,42,47)(H,38,40,41).
What are the key properties of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 679.75 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11498469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).