[4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C30H29FN6O2 — CID 59023388

IUPAC[4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCN(C)c1ccc(C(=O)C2CCC[C@@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nc5occn45)n3)C2)cc1
InChIInChI=1S/C30H29FN6O2/c1-36(2)24-12-8-20(9-13-24)28(38)21-4-3-5-23(18-21)33-29-32-15-14-25(34-29)27-26(19-6-10-22(31)11-7-19)35-30-37(27)16-17-39-30/h6-17,21,23H,3-5,18H2,1-2H3,(H,32,33,34)/t21?,23-/m1/s1
InChIKeyJIOKMSWSXKTKSP-JFGZAKSSSA-N
MW524.60 g/mol
LogP6.11
Rot. Bonds7

About [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

[4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 59023388) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID59023388
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Name[4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCN(C)c1ccc(C(=O)C2CCC[C@@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nc5occn45)n3)C2)cc1
InChIInChI=1S/C30H29FN6O2/c1-36(2)24-12-8-20(9-13-24)28(38)21-4-3-5-23(18-21)33-29-32-15-14-25(34-29)27-26(19-6-10-22(31)11-7-19)35-30-37(27)16-17-39-30/h6-17,21,23H,3-5,18H2,1-2H3,(H,32,33,34)/t21?,23-/m1/s1
InChIKeyJIOKMSWSXKTKSP-JFGZAKSSSA-N
XLogP6.11
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 59023388) is [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CN(C)c1ccc(C(=O)C2CCC[C@@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nc5occn45)n3)C2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is JIOKMSWSXKTKSP-JFGZAKSSSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-36(2)24-12-8-20(9-13-24)28(38)21-4-3-5-23(18-21)33-29-32-15-14-25(34-29)27-26(19-6-10-22(31)11-7-19)35-30-37(27)16-17-39-30/h6-17,21,23H,3-5,18H2,1-2H3,(H,32,33,34)/t21?,23-/m1/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
[4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 524.60 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 59023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).