N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

C31H45FN6O3S — CID 174024830

IUPACN-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
SMILESCCSN=CC1CCC(CNC[C@H]2CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)CCO2)CC1
InChIInChI=1S/C31H45FN6O3S/c1-5-38(22(3)4)31(39)27-15-25(32)11-12-28(27)41-29-19-34-21-35-30(29)37-13-14-40-26(20-37)18-33-16-23-7-9-24(10-8-23)17-36-42-6-2/h11-12,15,17,19,21-24,26,33H,5-10,13-14,16,18,20H2,1-4H3/t23?,24?,26-/m0/s1
InChIKeyYKJPLZQDMMSNKL-RSMFLLDRSA-N
MW600.81 g/mol
LogP5.62
Rot. Bonds13

About N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 174024830) has the molecular formula C31H45FN6O3S and a molecular weight of 600.81 g/mol. Its IUPAC name is N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
PubChem CID174024830
Molecular FormulaC31H45FN6O3S
Molecular Weight600.81 g/mol
Exact Mass600.33
IUPAC NameN-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
SMILESCCSN=CC1CCC(CNC[C@H]2CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)CCO2)CC1
InChIInChI=1S/C31H45FN6O3S/c1-5-38(22(3)4)31(39)27-15-25(32)11-12-28(27)41-29-19-34-21-35-30(29)37-13-14-40-26(20-37)18-33-16-23-7-9-24(10-8-23)17-36-42-6-2/h11-12,15,17,19,21-24,26,33H,5-10,13-14,16,18,20H2,1-4H3/t23?,24?,26-/m0/s1
InChIKeyYKJPLZQDMMSNKL-RSMFLLDRSA-N
XLogP5.62
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 167205868
[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 175831538
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
CID 175525176
tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 166151035
N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 172794202
2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
N-ethyl-5-fluoro-2-[4-[4-[[6-[2-[(2S)-4-methylmorpholin-2-yl]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924065
N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 166151089
N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfinamido)cyclohexyl]methyl]piperidin-4-yl]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 172558005
2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150720
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 174024830) is N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CCSN=CC1CCC(CNC[C@H]2CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)CCO2)CC1.
What is the InChIKey of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is YKJPLZQDMMSNKL-RSMFLLDRSA-N. The full InChI is InChI=1S/C31H45FN6O3S/c1-5-38(22(3)4)31(39)27-15-25(32)11-12-28(27)41-29-19-34-21-35-30(29)37-13-14-40-26(20-37)18-33-16-23-7-9-24(10-8-23)17-36-42-6-2/h11-12,15,17,19,21-24,26,33H,5-10,13-14,16,18,20H2,1-4H3/t23?,24?,26-/m0/s1.
What are the key properties of N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 600.81 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 174024830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).