[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C31H33FN6O4 — CID 22254830

IUPAC[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(Nc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCC(O)C4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C31H33FN6O4/c1-19(20-6-4-3-5-7-20)34-30-33-14-12-24(35-30)26-25(21-8-10-22(32)11-9-21)36-27(37-26)28-41-17-31(2,18-42-28)29(40)38-15-13-23(39)16-38/h3-12,14,19,23,28,39H,13,15-18H2,1-2H3,(H,36,37)(H,33,34,35)
InChIKeyMYLGJDNOBBQCSK-UHFFFAOYSA-N
MW572.64 g/mol
LogP4.49
Rot. Bonds7

About [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 22254830) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID22254830
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(Nc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCC(O)C4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C31H33FN6O4/c1-19(20-6-4-3-5-7-20)34-30-33-14-12-24(35-30)26-25(21-8-10-22(32)11-9-21)36-27(37-26)28-41-17-31(2,18-42-28)29(40)38-15-13-23(39)16-38/h3-12,14,19,23,28,39H,13,15-18H2,1-2H3,(H,36,37)(H,33,34,35)
InChIKeyMYLGJDNOBBQCSK-UHFFFAOYSA-N
XLogP4.49
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 22254830) is [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(Nc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCC(O)C4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is MYLGJDNOBBQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-19(20-6-4-3-5-7-20)34-30-33-14-12-24(35-30)26-25(21-8-10-22(32)11-9-21)36-27(37-26)28-41-17-31(2,18-42-28)29(40)38-15-13-23(39)16-38/h3-12,14,19,23,28,39H,13,15-18H2,1-2H3,(H,36,37)(H,33,34,35).
What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 572.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 22254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).