N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide

C50H50F2N12O6 — CID 155146939

IUPACN-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1.CCC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/2C25H25FN6O3/c2*1-3-22(34)28-17-8-9-20(35-2)19(14-17)30-25-27-12-10-18(29-25)24-23(31-21(32-24)11-13-33)15-4-6-16(26)7-5-15/h2*4-10,12,14,33H,3,11,13H2,1-2H3,(H,28,34)(H,31,32)(H,27,29,30)
InChIKeyBTGAITSMQQHISB-UHFFFAOYSA-N
MW953.02 g/mol
LogP8.62
Rot. Bonds18

About N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide

N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (PubChem CID 155146939) has the molecular formula C50H50F2N12O6 and a molecular weight of 953.02 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
PubChem CID155146939
Molecular FormulaC50H50F2N12O6
Molecular Weight953.02 g/mol
Exact Mass952.39
IUPAC NameN-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1.CCC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/2C25H25FN6O3/c2*1-3-22(34)28-17-8-9-20(35-2)19(14-17)30-25-27-12-10-18(29-25)24-23(31-21(32-24)11-13-33)15-4-6-16(26)7-5-15/h2*4-10,12,14,33H,3,11,13H2,1-2H3,(H,28,34)(H,31,32)(H,27,29,30)
InChIKeyBTGAITSMQQHISB-UHFFFAOYSA-N
XLogP8.62
TPSA250.10 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.02
LogP ≤ 58.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 154632982
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154633010
2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155147075
3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
CID 154633188
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide
CID 155146959
N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232269
2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-propyl-1,3-dioxane-5-carboxamide
CID 54147221
N-[2-fluoro-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232243
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
CID 22254941
N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 155152325
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The IUPAC name of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (CID 155146939) is N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.
What is the SMILES notation for N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The canonical SMILES for N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1.CCC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The InChIKey is BTGAITSMQQHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25FN6O3/c2*1-3-22(34)28-17-8-9-20(35-2)19(14-17)30-25-27-12-10-18(29-25)24-23(31-21(32-24)11-13-33)15-4-6-16(26)7-5-15/h2*4-10,12,14,33H,3,11,13H2,1-2H3,(H,28,34)(H,31,32)(H,27,29,30).
What are the key properties of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide has a molecular weight of 953.02 g/mol, XLogP of 8.62, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is sourced from PubChem (CID 155146939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).