N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C30H31FN6O4 — CID 54486514

IUPACN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NCC5CC5)CO4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C30H31FN6O4/c1-30(28(38)33-15-18-6-7-18)16-40-27(41-17-30)26-36-24(19-8-10-20(31)11-9-19)25(37-26)23-12-13-32-29(35-23)34-21-4-3-5-22(14-21)39-2/h3-5,8-14,18,27H,6-7,15-17H2,1-2H3,(H,33,38)(H,36,37)(H,32,34,35)
InChIKeyXSRRQLAQSIGQCT-UHFFFAOYSA-N
MW558.61 g/mol
LogP5.00
Rot. Bonds9

About N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54486514) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54486514
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC NameN-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NCC5CC5)CO4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C30H31FN6O4/c1-30(28(38)33-15-18-6-7-18)16-40-27(41-17-30)26-36-24(19-8-10-20(31)11-9-19)25(37-26)23-12-13-32-29(35-23)34-21-4-3-5-22(14-21)39-2/h3-5,8-14,18,27H,6-7,15-17H2,1-2H3,(H,33,38)(H,36,37)(H,32,34,35)
InChIKeyXSRRQLAQSIGQCT-UHFFFAOYSA-N
XLogP5.00
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54486514) is N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NCC5CC5)CO4)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is XSRRQLAQSIGQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-30(28(38)33-15-18-6-7-18)16-40-27(41-17-30)26-36-24(19-8-10-20(31)11-9-19)25(37-26)23-12-13-32-29(35-23)34-21-4-3-5-22(14-21)39-2/h3-5,8-14,18,27H,6-7,15-17H2,1-2H3,(H,33,38)(H,36,37)(H,32,34,35).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54486514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).